Test of Libxc Functionals
Introduction
This page enlists the result of a test for all available functionals in the libxc library. The test is performed on a simple example for bcc iron. These results should give an idea of what functional is expected to work. Some of the functionals are more stable than others. Here, the fact that a functional is listed as not working does not mean that it could not give reasonable results for other compounds.
- Legend
| stable combination |
| combination not working yet |
| currently unphysical result |
| ground-state does not converge |
Functionals: Test for spin-unpolarized calculations
| XC_LDA_X | XC_LDA_X_2D | XC_GGA_X_PBE | XC_GGA_X_PBE_R | XC_GGA_X_B86 | XC_GGA_X_B86_R | XC_GGA_X_B86_MGC | XC_GGA_X_B88 | XC_GGA_X_G96 | XC_GGA_X_PW86 | XC_GGA_X_PW91 | XC_GGA_X_OPTX | XC_GGA_X_DK87_R1 | XC_GGA_X_DK87_R2 | XC_GGA_X_LG93 | XC_GGA_X_FT97_A | XC_GGA_X_FT97_B | XC_GGA_X_PBE_SOL | XC_GGA_X_RPBE | XC_GGA_X_WC | XC_GGA_X_mPW91 | XC_GGA_X_AM05 | XC_GGA_X_PBEA | XC_GGA_X_MPBE | XC_GGA_X_XPBE | XC_GGA_X_2D_B86_MGC | XC_GGA_X_BAYESIAN | XC_GGA_X_PBE_JSJR | XC_MGGA_X_LTA | XC_MGGA_X_TPSS | XC_MGGA_X_M06L | XC_MGGA_X_GVT4 | XC_MGGA_X_TAU_HCTH | XC_MGGA_X_BR89 | XC_MGGA_X_BJ06 | XC_MGGA_X_TB09 | |
| XC_LDA_C_WIGNER | -1269.69515026|26 | -1394.69368406|33 | 14684999.5993|6 | -1273.05825438|20 | 14713870.5041|6 | 14871559.8009|6 | -1273.22793101|23 | 19234641.9193|6 | 2979523170.28|6 | -1273.33127383|23 | -1273.17636497|24 | -1273.40274644|23 | -1273.20501572|35 | -1273.20544750|34 | -1273.07266107|26 | 19270982.1418|6 | 19888759.3756|6 | NaN|7 | -1273.10840551|18 | -1272.54657358|26 | 14935305.3915|6 | -1270.00077672|40 | -1272.78426660|23 | -1272.99085728|19 | -1273.14743161|19 | 120851994.586|6 | -1272.65699752|21 | 14116709.5966|6 | ||||||||
| XC_LDA_C_RPA | -1270.62665845|24 | -1395.69248844|32 | -1273.86685461|22 | -1273.99135163|22 | -1273.89315513|18 | -1274.13855008|19 | 15010173.4129|7 | -1274.13363107|30 | 2954665702.52|62 | -1274.26430343|23 | -1274.10952030|18 | -1274.33654765|23 | 22642319.7752|7 | 21548563.9180|7 | -1274.00586112|25 | -1273.73126219|27 | -1274.13299580|38 | -1272.53480582|23 | -1274.04146731|25 | -1273.47946339|20 | -1274.37403638|19 | -1270.93242972|39 | -1273.71718911|20 | -1273.92393940|18 | -1274.08057713|17 | -1399.04287580|35 | -1273.58986010|23 | -1272.93401105|19 | ||||||||
| XC_LDA_C_HL | -1270.51379470|25 | -1395.57025108|33 | 14758437.6120|7 | 14881925.8295|6 | -1273.78012359|21 | 14945116.4898|6 | 14994531.3072|6 | 19308246.8934|7 | 2955179234.79|62 | -1274.15129116|25 | -1273.99648222|25 | -1274.22350440|23 | 22626596.7874|6 | 21532851.9120|6 | -1273.89277221|24 | 19344545.0202|6 | 19962524.4289|6 | 13942466.3814|6 | -1273.92842514|18 | 14437904.0650|6 | 15008751.6960|6 | -1270.81955855|42 | -1273.60419697|19 | -1273.81087628|18 | -1273.96751000|19 | -1398.92046972|36 | -1273.47685253|20 | -1272.82105417|24 | ||||||||
| XC_LDA_C_GL | -1271.06337823|25 | -1396.14959958|35 | 14799466.1406|7 | 14922992.1221|6 | -1274.33051702|22 | 14986197.8800|6 | -1274.59850025|21 | 19349358.5853|7 | 2954295828.72|62 | -1274.70164109|25 | -1274.54695682|25 | -1274.77414872|18 | 22667597.6607|6 | 21573859.6239|6 | -1274.44324154|23 | 19385650.8159|6 | 20003787.3452|6 | 13983253.4411|6 | -1274.47891121|21 | 14478850.3924|6 | 15049828.6171|6 | -1271.36930940|38 | -1274.15452187|19 | -1274.36125752|19 | -1274.51792928|16 | -1399.50114216|34 | -1274.02716420|19 | -1273.37123342|19 | ||||||||
| XC_LDA_C_XALPHA | -1294.24161279|200 | -1355.92262572|19 | 21541540.3976|6 | -1297.65509901|28 | 21572088.8937|6 | 21738599.7671|6 | -1297.82679300|28 | 26157817.6575|6 | 2935309304.33|6 | -1297.92619422|32 | -1297.77503057|32 | -1298.02060650|30 | -1297.80159196|41 | -1297.80196947|43 | -1297.66667828|34 | 26192658.9270|6 | 26845002.3843|6 | 20680342.1273|6 | -1297.70610541|31 | -1297.13551841|25 | 21803373.4826|6 | -1294.55289190|31 | -1297.37637730|29 | -1297.58636646|28 | -1297.74528650|29 | 131630466.453|6 | -1297.24728935|28 | 20941466.0545|6 | ||||||||
| XC_LDA_C_VWN | -1270.56153862|21 | -1395.63181381|29 | -1273.80192444|20 | -1273.92638765|23 | -1273.82823354|21 | -1274.07363634|18 | 15009791.5849|7 | -1274.06874444|22 | 2954599698.69|62 | -1274.19934543|27 | -1274.04458844|20 | -1274.27178273|25 | 22641805.2254|7 | 21548051.6128|7 | -1273.94086158|21 | -1273.66631538|25 | -1274.06805229|29 | -1272.46988854|20 | -1273.97655423|20 | -1273.41453483|19 | -1274.30911903|16 | -1270.86741491|31 | -1273.65231822|19 | -1273.85889660|20 | -1274.01561112|22 | -1398.98241972|38 | -1273.52490657|21 | -1272.86909055|19 | ||||||||
| XC_LDA_C_VWN_RPA | -1271.10304569|27 | -1396.17773430|35 | -1274.34350855|18 | -1274.46811070|19 | -1274.36984081|18 | -1274.61527799|21 | -1274.63780068|20 | -1274.61035911|33 | 2954559438.02|62 | -1274.74096788|29 | -1274.58624246|18 | -1274.81341651|24 | -1274.61473547|31 | -1274.61515366|36 | -1274.48253249|21 | -1274.20795529|29 | -1274.60968211|32 | -1273.01144559|21 | -1274.51819477|21 | -1273.95613999|23 | -1274.85076167|18 | -1271.40889888|36 | -1274.19389227|18 | -1274.40058555|20 | -1274.55729400|23 | -1399.52871704|36 | -1274.06654255|20 | -1273.41064551|18 | ||||||||
| XC_LDA_C_PZ | -1270.54755169|32 | -1395.61741300|32 | 14774207.5425|7 | 14897705.7117|6 | -1273.81410631|20 | 14960902.3012|6 | 15010319.0944|6 | 19324074.7528|7 | 2954521525.88|62 | -1274.18526490|23 | -1274.03051059|23 | -1274.25766926|23 | 22642366.3611|6 | 21548623.6237|6 | -1273.92671968|22 | 19360359.5232|6 | 19978416.1390|6 | 13958139.2354|6 | -1273.96250650|20 | 14453625.2679|6 | 15024535.7934|6 | -1270.85334916|37 | -1273.63819553|20 | -1273.84485762|20 | -1274.00152810|20 | -1398.96795381|39 | -1273.51082387|19 | -1272.85502210|18 | ||||||||
| XC_LDA_C_PZ_MOD | -1270.54794448|32 | -1395.61781322|31 | 14774126.4363|6 | -1273.91268656|22 | 14803010.6420|6 | 14960904.1676|6 | -1274.08238832|23 | 19323989.0897|6 | 2978430004.13|6 | -1274.18562057|23 | -1274.03086330|23 | -1274.25802571|23 | -1274.05941207|37 | -1274.05981730|30 | -1273.92711353|22 | 19360361.3474|6 | 19978417.9255|6 | 13958141.1370|6 | -1273.96290639|22 | -1273.40083715|25 | 15024537.6424|6 | -1270.85373215|36 | -1273.63856111|18 | -1273.84530643|20 | -1274.00191103|21 | 121003272.494|6 | -1273.51120243|20 | 14205534.0578|6 | ||||||||
| XC_LDA_C_OB_PZ | -1270.51065921|25 | -1395.58242158|31 | -1273.75099895|20 | 14896606.3847|6 | -1273.77728926|22 | 14959803.8627|6 | 15009283.5669|6 | -1274.01779482|29 | 2954548008.89|62 | 15399907.2426|6 | 14841246.0834|6 | 14363549.9276|6 | 22641260.3449|6 | 21547517.9980|6 | 15185330.1930|6 | 19359320.4878|6 | 19977377.6867|6 | 13957045.0018|6 | 14894207.9035|6 | -1273.36360670|20 | 15023495.2440|6 | 15360976.8052|6 | 14640043.8860|6 | 14823787.5770|6 | 14880508.9468|6 | -1398.93289539|34 | -1273.47398348|17 | -1272.81817233|20 | ||||||||
| XC_LDA_C_PW | -1270.55125246|26 | -1395.62097233|32 | 14773347.6191|7 | 14896847.5399|6 | -1273.81785103|21 | 14960043.2689|6 | 15009461.1291|6 | 19323212.2997|7 | 2954587615.40|62 | -1274.18898770|27 | -1274.03420747|23 | -1274.26134597|24 | 22641508.1000|6 | 21547763.7578|6 | -1273.93043041|25 | 19359499.8193|6 | 19977552.7556|6 | 13957289.9963|6 | -1273.96620228|20 | 14452772.8773|6 | 15023676.3547|6 | -1270.85704312|32 | -1273.64189263|20 | -1273.84858228|21 | -1274.00522678|19 | -1398.97157684|39 | -1273.51454564|19 | -1272.85871765|20 | ||||||||
| XC_LDA_C_PW_MOD | -1270.55117793|18 | -1395.62096082|31 | 14773264.3995|6 | -1273.91601272|16 | 14802150.7686|6 | 14960042.4073|6 | -1274.08573108|23 | 19323124.8418|6 | 2978464006.72|6 | -1274.18893717|24 | -1274.03420421|24 | -1274.26133571|25 | -1274.06272482|26 | -1274.06314853|43 | -1273.93046225|25 | 19359498.9673|6 | 19977551.8849|6 | 13957289.1629|6 | -1273.96625549|20 | -1273.40410690|22 | 15023675.4937|6 | -1270.85699305|30 | -1273.64185315|19 | -1273.84856515|20 | -1274.00520602|19 | 121001616.535|6 | -1273.51452551|20 | 14204680.3794|6 | ||||||||
| XC_LDA_C_OB_PW | -1270.51473975|24 | -1395.58549666|35 | -1273.75504567|21 | 14896495.3429|6 | -1273.78135470|20 | 14959634.7222|6 | 15009181.6082|6 | -1274.02180392|32 | 2954535102.96|62 | 15399804.0983|6 | 14841140.1398|6 | 14363385.1892|6 | 22641156.6964|6 | 21547413.5764|6 | 15185223.9778|6 | 19359150.7289|6 | 19977266.2391|6 | 13956931.9590|6 | 14894042.6186|6 | -1273.36769033|18 | 15023387.6471|6 | 15360867.1752|6 | 14639933.2173|6 | 14823678.3165|6 | 14880339.7236|6 | -1398.93610988|44 | -1273.47806334|17 | -1272.82218952|19 | ||||||||
| XC_LDA_C_2D_AMGB | -1272.04758610|18 | -1397.14973160|32 | -1275.28955127|26 | -1275.41415972|24 | -1275.31591048|24 | -1275.56140124|29 | -1275.58394489|28 | -1275.55654203|42 | 2956282014.26|62 | -1275.68728625|23 | -1275.53244263|30 | -1275.75993877|23 | -1275.56089442|27 | 21574211.2317|62 | -1275.42907959|25 | -1275.15392718|24 | -1275.55566231|23 | -1273.95683432|20 | 14959057.8374|6 | -1274.90199194|25 | -1275.79708396|25 | -1272.35355607|34 | -1275.13988122|30 | -1275.34666139|29 | 14945308.1605|6 | -1400.50466117|37 | -1275.01244700|18 | -1274.35622701|22 | ||||||||
| XC_LDA_C_2D_PRM | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | ||||||||
| XC_LDA_C_vBH | -1271.00351923|27 | -1396.06868744|32 | -1274.24384188|19 | -1274.36835271|19 | -1274.27018434|21 | -1274.51557130|21 | 15016904.8483|7 | -1274.51063627|30 | 2954947873.84|62 | -1274.64128161|23 | -1274.48652172|22 | -1274.71357523|22 | 22649018.2597|7 | 21555265.5396|7 | -1274.38287263|22 | -1274.10826217|38 | -1274.50998053|34 | -1272.91183755|26 | -1274.41852330|19 | -1273.85650130|21 | -1274.75102627|18 | -1271.30941851|35 | -1274.09422097|22 | -1274.30091548|21 | -1274.45755678|20 | -1399.41929609|41 | -1273.96689987|16 | -1273.31106616|19 | ||||||||
| XC_LDA_C_1D_CSC | -1268.66043122|23 | -1393.56224744|31 | 14639233.5695|6 | -1272.01888357|29 | 14668112.7645|6 | 14825841.9764|6 | -1272.18837027|33 | 19189071.5061|6 | 2978671049.22|6 | -1272.29178684|32 | -1272.13684141|28 | -1272.36162792|28 | -1272.16567806|38 | -1272.16607855|29 | -1272.03260222|25 | 19225428.6229|6 | 19843086.9686|6 | 13823636.0085|6 | -1272.06893562|27 | -1271.50787499|30 | 14889545.8739|6 | -1268.96554178|41 | -1271.74520200|27 | -1271.95165582|23 | -1272.10798332|31 | 120797401.738|6 | -1271.61822447|32 | 14070966.5529|6 | ||||||||
| XC_GGA_C_PBE | -0.250385905145E+44|8 | -8868304.75879|6 | -1272.77200006|24 | -1272.89667418|24 | -1272.79839682|24 | -1273.04364469|25 | -1273.06596055|21 | -1273.03831974|26 | -1273.13379050|200 | -1273.16962034|21 | -1273.01411937|21 | -1273.24273739|19 | -1273.04282902|42 | -1273.04325726|35 | -1272.91076770|28 | -1272.63713469|27 | -1273.03883969|27 | -1271.44083911|28 | -1272.94696208|23 | -1272.38424883|24 | -1273.27839692|19 | -1269.83965720|30 | -1272.62209275|30 | -1272.82913968|20 | -1272.98568114|18 | -1397.87485159|36 | -1272.49553651|21 | -1271.83984108|29 | ||||||||
| XC_GGA_C_LYP | -667630.101676|9 | -1972686.82743|6 | -1272.78948261|200 | -1272.91390263|200 | -1272.81575332|200 | -1273.06106331|200 | -1273.08361812|200 | -1273.05622605|200 | -1273.15206230|200 | -1273.18683506|200 | -1273.03210671|200 | -1273.25843482|200 | -1273.06070050|200 | -1273.06109516|200 | -1272.92816571|200 | -1272.65385358|200 | -1273.05557278|200 | -1271.45801910|200 | -1272.96402120|200 | -1272.40238989|200 | -1273.29651234|200 | -1269.85619681|200 | -1272.63997437|200 | -1272.84648050|200 | -1273.00309558|200 | -1397.91254141|200 | -1272.51255819|200 | -1271.85703838|200 | ||||||||
| XC_GGA_C_P86 | NaN|8 | -7132509.55727|6 | -1272.93578077|20 | -1273.06041142|16 | -1272.96216233|23 | -1273.20748341|20 | -1273.22977857|20 | -1273.20221596|29 | -1273.29770038|200 | -1273.33351247|24 | -1273.17803228|21 | -1273.40606537|20 | -1273.20670625|29 | -1273.20713809|26 | -1273.07490742|30 | -1272.80082840|21 | -1273.20264192|27 | -1271.60444008|33 | -1273.11070320|21 | -1272.54810894|26 | -1273.44235700|23 | -1270.00298631|36 | -1272.78600289|25 | -1272.99293372|19 | -1273.14946745|18 | -1398.04878659|36 | -1272.65925245|25 | -1272.00347967|33 | ||||||||
| XC_GGA_C_PBE_SOL | -0.250385905145E+44|8 | -0.250385905145E+44|7 | -1272.94049192|19 | -1273.06517704|17 | -1272.96690062|21 | -1273.21221626|19 | -1273.23454247|21 | -1273.20702194|28 | -1273.30264057|200 | -1273.33804138|22 | -1273.18286047|24 | -1273.41069026|18 | -1273.21148650|34 | -1273.21190747|38 | -1273.07922801|27 | -1272.80543519|25 | -1273.20713659|28 | -1271.60928544|24 | -1273.11537083|23 | -1272.55303984|25 | -1273.44723095|20 | -1270.00784980|45 | -1272.79083234|28 | -1272.99767295|19 | -1273.15420735|18 | -1398.05188589|42 | -1272.66392191|20 | -1272.00823549|27 | ||||||||
| XC_GGA_C_PW91 | -0.250385905145E+44|7 | -0.250385905145E+44|7 | -1272.87149902|19 | -1272.99616787|20 | -1272.89787009|24 | -1273.14316758|20 | -1273.16546421|20 | -1273.13785682|25 | -1273.23336573|200 | -1273.26912923|25 | -1273.11365343|25 | -1273.34216549|20 | -1273.14238785|35 | -1273.14282937|29 | -1273.01034071|27 | -1272.73655953|31 | -1273.13824628|28 | -1271.54029685|28 | -1273.04643312|22 | -1272.48382248|26 | -1273.37795922|18 | -1269.93900133|38 | -1272.72172453|30 | -1272.92860534|19 | -1273.08515992|19 | -1397.98280756|35 | -1272.59499606|21 | -1271.93927704|29 | ||||||||
| XC_GGA_C_AM05 | -1334573.88420|6 | -2938376.90893|6 | -1273.61485750|25 | -1273.73942385|20 | -1273.64118528|21 | -1273.88663304|20 | -1273.90903050|22 | -1273.88151439|28 | -1273.97731767|200 | -1274.01240618|24 | -1273.85741219|19 | -1274.08518001|21 | -1273.88600663|29 | -1273.88640292|27 | -1273.75381630|24 | -1273.47951419|39 | -1273.88121341|31 | -1272.28300797|23 | -1273.78963051|18 | -1273.22736553|18 | -1274.12182751|18 | -1270.68078943|36 | -1273.46514134|22 | -1273.67193142|19 | -1273.82856484|24 | -1398.78500221|61 | -1273.33805551|19 | -1272.68211259|19 | ||||||||
| XC_GGA_C_XPBE | -4436876.03689|6 | -0.250385905145E+44|7 | -1272.84454862|26 | -1272.96931723|22 | -1272.87094876|24 | -1273.11622709|24 | -1273.13848162|21 | -1273.11085755|32 | -1273.20624331|200 | -1273.24242128|22 | -1273.08660043|26 | -1273.31561951|23 | -1273.11541083|30 | -1273.11582497|29 | -1272.98341937|27 | -1272.70977225|30 | -1273.11144386|30 | -1271.51334232|21 | -1273.01961068|19 | -1272.45671572|20 | -1273.35089619|22 | -1269.91212069|36 | -1272.69465493|25 | -1272.90167934|19 | -1273.05823126|20 | -1397.95847775|36 | -1272.56814063|24 | -1271.91232040|25 | ||||||||
| XC_GGA_C_LM | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | ||||||||
| XC_GGA_C_PBE_JRGX | -0.250385905145E+44|7 | -0.250385905145E+44|7 | -1273.02727879|19 | -1273.15184180|19 | -1273.05360324|20 | -1273.29895187|19 | -1273.32133800|18 | -1273.29382130|37 | -1273.38953919|200 | -1273.42470348|28 | -1273.26968973|24 | -1273.49707991|27 | -1273.29826828|33 | -1273.29870687|25 | -1273.16596836|26 | -1272.89203908|27 | -1273.29374887|34 | -1271.69592761|28 | -1273.20201922|17 | -1272.63984386|28 | -1273.53404024|22 | -1270.09441996|31 | -1272.87760614|24 | -1273.08435973|19 | -1273.24096265|18 | -1398.14366007|34 | -1272.75057800|25 | -1272.09497235|27 |
Functionals: Test for spin-polarized calculations
| XC_LDA_X | XC_LDA_X_2D | XC_GGA_X_PBE | XC_GGA_X_PBE_R | XC_GGA_X_B86 | XC_GGA_X_B86_R | XC_GGA_X_B86_MGC | XC_GGA_X_B88 | XC_GGA_X_G96 | XC_GGA_X_PW86 | XC_GGA_X_PW91 | XC_GGA_X_OPTX | XC_GGA_X_DK87_R1 | XC_GGA_X_DK87_R2 | XC_GGA_X_LG93 | XC_GGA_X_FT97_A | XC_GGA_X_FT97_B | XC_GGA_X_PBE_SOL | XC_GGA_X_RPBE | XC_GGA_X_WC | XC_GGA_X_mPW91 | XC_GGA_X_AM05 | XC_GGA_X_PBEA | XC_GGA_X_MPBE | XC_GGA_X_XPBE | XC_GGA_X_2D_B86_MGC | XC_GGA_X_BAYESIAN | XC_GGA_X_PBE_JSJR | XC_MGGA_X_LTA | XC_MGGA_X_TPSS | XC_MGGA_X_M06L | XC_MGGA_X_GVT4 | XC_MGGA_X_TAU_HCTH | XC_MGGA_X_BR89 | XC_MGGA_X_BJ06 | XC_MGGA_X_TB09 | |
| XC_LDA_C_WIGNER | -1269.71846506|30 | -1394.99005419|29 | 358082.217526|1 | 256900.767111|1 | 358121.964218|1 | 257352.466169|1 | 358314.040884|1 | 358544.477617|1 | 358338.508203|1 | 257062.115103|1 | 257665.976993|1 | 15489.8928142|1 | 358675.337061|1 | 358662.032554|1 | 257192.073193|1 | -267249.163410|1 | -267999.714354|1 | 357464.377864|1 | 257406.038079|1 | 257307.834304|1 | 257738.935368|1 | 15381.1223432|1 | 256781.032559|1 | 257225.796967|1 | 257321.649904|1 | 533746.953094|1 | 367930.173926|1 | 367469.689883|1 | ||||||||
| XC_LDA_C_RPA | -1270.65048813|31 | -1395.98548025|29 | 257873.845244|1 | 368998.848678|1 | 257891.031185|1 | 359114.127284|1 | 359168.309726|1 | 258214.733875|1 | 258198.375744|1 | 369351.079077|1 | 359323.595877|1 | -14922.8739384|1 | 359542.581957|1 | 359528.990528|1 | 359014.848605|1 | -267960.503833|1 | -268712.077844|1 | 358346.442555|1 | 359033.320410|1 | 359119.095194|1 | 359593.456998|1 | -4825.59406339|1 | 368728.993547|1 | 358959.299234|1 | 359071.820397|1 | 530324.529917|1 | 368836.472978|1 | 368375.119743|1 | ||||||||
| XC_LDA_C_HL | -1270.53762361|29 | -1395.86357961|29 | 358844.982601|1 | 257475.502246|1 | 358885.787486|1 | 257923.104360|1 | 257984.049389|1 | 359297.918109|1 | 359079.892769|1 | 257760.226909|1 | 258232.207025|1 | 16043.2298058|1 | 258175.949580|1 | 258166.984917|1 | 257646.329781|1 | -267873.860584|1 | -268626.343479|1 | 257222.679592|1 | 257973.117848|1 | 257893.459413|1 | 258309.700376|1 | 15395.2649057|1 | 257482.857992|1 | 257806.070366|1 | 257892.452857|1 | 388050.344578|1 | 257291.489960|1 | 256978.380059|1 | ||||||||
| XC_LDA_C_GL | -1271.07920361|33 | -1396.41870251|28 | 359227.395296|1 | 257765.459097|1 | 359236.359196|1 | 258327.735490|1 | 258275.771774|1 | 359648.584200|1 | 359467.517921|1 | 258058.349515|1 | 258518.338552|1 | 16050.1051079|1 | 258593.723337|1 | 258584.696999|1 | 257649.869548|1 | -268201.175287|1 | -268960.162400|1 | 257105.114706|1 | 258260.817861|1 | 258306.373948|1 | 258716.449110|1 | 15402.7339991|1 | 258187.846784|1 | 258211.997991|1 | 258306.848846|1 | 387113.656110|1 | 257711.963284|1 | 257394.203856|1 | ||||||||
| XC_LDA_C_XALPHA | -1294.31999464|28 | -1355.92342418|19 | 386532.033447|1 | 278574.877042|1 | 386606.173584|1 | 278940.026473|1 | 386623.859777|1 | 387031.663650|1 | 386428.013371|1 | 278859.211553|1 | 278723.024604|1 | 17230.2117081|1 | -115833.634232|1 | -115837.719784|1 | 278455.615665|1 | -290644.709741|1 | -291470.967680|1 | 397531.950219|1 | 278483.305800|1 | 278730.509473|1 | 279360.626787|1 | 16585.0569160|1 | 278418.238589|1 | 278868.768506|1 | 278914.195997|1 | 353629.912867|1 | 397798.880353|1 | 397478.861047|1 | ||||||||
| XC_LDA_C_VWN | -1270.57747460|28 | -1395.90280151|29 | 257916.040011|1 | 369064.476800|1 | 257931.319308|1 | 359166.664187|1 | 359223.445234|1 | 258256.974093|1 | 258237.903713|1 | 369406.124147|1 | 359376.298844|1 | -14926.7728191|1 | 359598.588139|1 | 359584.977949|1 | 359072.030961|1 | -268007.120944|1 | -268758.921011|1 | 358410.204547|1 | 359097.785323|1 | 359172.803415|1 | 359648.800897|1 | -4828.37918730|1 | 368785.617924|1 | 359012.031596|1 | 359124.490449|1 | 530028.037131|1 | 368858.471025|1 | 368430.566314|1 | ||||||||
| XC_LDA_C_VWN_RPA | -1271.11914143|25 | -1396.44885726|28 | 257987.415102|1 | 257663.763980|1 | 258123.567839|1 | 258229.233238|1 | 258169.752149|1 | 258443.250532|1 | 258307.445846|1 | 257952.198575|1 | 258416.611847|1 | 16048.4475247|1 | 258492.975104|1 | 258483.976131|1 | 257840.905613|1 | -268095.856140|1 | -268842.520596|1 | 256995.263893|1 | 258159.514845|1 | 359238.685038|1 | 258618.115136|1 | 15401.0027731|1 | 258087.729387|1 | 258113.193049|1 | 258205.233855|1 | 529660.746056|1 | 368949.142512|1 | 368496.749284|1 | ||||||||
| XC_LDA_C_PZ | -1270.56177659|26 | -1395.88414231|31 | 358999.522625|1 | 257590.261010|1 | 359037.657266|1 | 258043.663650|1 | 258104.607085|1 | 359461.374339|1 | 359237.454826|1 | 257881.037467|1 | 258353.510746|1 | 16048.0446560|1 | 258300.663703|1 | 258291.611651|1 | 257770.086690|1 | -268004.928330|1 | -268757.814231|1 | 257346.987611|1 | 258090.072871|1 | 258016.713616|1 | 258553.883361|1 | 15400.0820167|1 | 257606.106311|1 | 257920.720920|1 | 258014.354798|1 | 387864.984280|1 | 257537.314368|1 | 257101.870388|1 | ||||||||
| XC_LDA_C_PZ_MOD | -1270.56214609|27 | -1395.88448196|32 | 358999.730477|1 | 257590.424279|1 | 359037.866015|1 | 258043.824426|1 | 359225.514614|1 | 359461.582538|1 | 359237.654456|1 | 257881.200029|1 | 258353.666452|1 | 16048.0329899|1 | 359591.582086|1 | 359577.917775|1 | 257770.256851|1 | -268005.119481|1 | -268758.006169|1 | 358403.359742|1 | 258090.229808|1 | 258016.879408|1 | 258554.038430|1 | 15400.0717990|1 | 257606.263010|1 | 257920.882374|1 | 258014.515540|1 | 530207.710673|1 | 368851.683113|1 | 368441.073576|1 | ||||||||
| XC_LDA_C_OB_PZ | -1270.52483804|26 | -1395.84930170|32 | 257948.491131|1 | 257622.864208|1 | 257963.734356|1 | 258075.148687|1 | 359268.223746|1 | 258289.397779|1 | 258263.794060|1 | 257918.817159|1 | 258384.745952|1 | 16048.5364078|1 | 359643.352644|1 | 359629.744424|1 | 257795.870093|1 | -95998.3290339|1 | -96320.1924251|1 | 358445.954723|1 | 258127.463302|1 | 258042.334239|1 | 258465.052305|1 | 15401.0316293|1 | 257631.178329|1 | 257952.211059|1 | 258045.725503|1 | 530045.051386|1 | 368895.559380|1 | 368474.473412|1 | ||||||||
| XC_LDA_C_PW | -1270.56696015|30 | -1395.89198200|27 | 358997.573191|1 | 257589.193758|1 | 359034.581958|1 | 258042.516293|1 | 258097.168593|1 | 359459.410453|1 | 359235.090964|1 | 257880.013713|1 | 258350.922556|1 | 16047.2877071|1 | 258298.409827|1 | 258289.418751|1 | 257769.385383|1 | -268005.078577|1 | -268757.964161|1 | 257345.175102|1 | 258088.757243|1 | 258008.333777|1 | 258546.120261|1 | 15399.2778910|1 | 257591.150557|1 | 257919.550502|1 | 258013.147092|1 | 387764.708942|1 | 257536.210766|1 | 257099.912362|1 | ||||||||
| XC_LDA_C_PW_MOD | -1270.56695048|30 | -1395.89193353|29 | 358997.562938|1 | 257589.185956|1 | 359034.571536|1 | 258042.508337|1 | 359214.547259|1 | 359459.400278|1 | 359235.080760|1 | -0.250394521329E+44|2 | 258350.915055|1 | 16047.2874643|1 | 359588.359327|1 | 359574.752940|1 | 257769.377436|1 | -268005.069918|1 | -268757.955701|1 | 358400.879552|1 | 258088.749564|1 | 258008.326007|1 | 258546.112522|1 | 15399.2775866|1 | 257591.142808|1 | 257919.542760|1 | 258013.139603|1 | 530050.018261|1 | 368849.745183|1 | 368437.146474|1 | ||||||||
| XC_LDA_C_OB_PW | -1270.53051370|34 | -1395.85650462|28 | 257921.853254|1 | 257598.309990|1 | 257936.049602|1 | 258048.620237|1 | 359231.030603|1 | 258256.555502|1 | 258239.450624|1 | 257892.253220|1 | 258350.640351|1 | 16047.4512576|1 | 359606.122644|1 | 359592.513425|1 | 257769.385366|1 | -95989.1450263|1 | -96310.9198693|1 | 358408.981340|1 | 258093.684702|1 | 258017.567535|1 | 258552.152368|1 | 15399.4531485|1 | 257604.493398|1 | 257925.669350|1 | 258021.123010|1 | 529998.881444|1 | 368893.771243|1 | 368439.577939|1 | ||||||||
| XC_LDA_C_2D_AMGB | -1272.04893282|200 | -1397.36355857|28 | 258322.871518|1 | 258008.416101|1 | 258454.125429|1 | 258570.445720|1 | 258508.495537|1 | 258782.655309|1 | 258640.868286|1 | 258715.257825|1 | 258757.698888|1 | 16037.7226160|1 | 258831.112437|1 | 258821.963243|1 | 258310.199346|1 | -268381.581474|1 | -269129.246994|1 | 257779.100444|1 | 258382.744789|1 | 359708.212099|1 | 258954.580227|1 | 15514.3289809|1 | 258415.428454|1 | 258440.940454|1 | 258540.057643|1 | 524766.381557|1 | 369457.550417|1 | 368976.960273|1 | ||||||||
| XC_LDA_C_2D_PRM | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | |0 | ||||||||
| XC_LDA_C_vBH | -1271.01777745|29 | -1396.33503606|30 | 257893.918493|1 | 369027.679067|1 | 258032.842610|1 | 359110.600539|1 | 359197.583946|1 | 258355.662764|1 | 258215.694275|1 | 369380.944556|1 | 359353.044928|1 | -14926.0158660|1 | 359539.081748|1 | 359525.459999|1 | 359049.779910|1 | -267995.283018|1 | -268747.002790|1 | 358379.050496|1 | 359062.421351|1 | 359115.173520|1 | 359622.942392|1 | -4829.22757971|1 | 358886.015099|1 | 358952.749174|1 | 359068.210245|1 | 530109.025132|1 | 368823.346013|1 | 368368.363598|1 | ||||||||
| XC_LDA_C_1D_CSC | -1268.68162344|34 | -1393.86965832|33 | 355608.059808|1 | 255010.764910|1 | 355639.730174|1 | 255640.317343|1 | 355861.059580|1 | 356027.554523|1 | 355932.700990|1 | 255554.239027|1 | 255407.125000|1 | 15670.3636472|1 | 366013.930040|1 | 365956.693371|1 | 254707.518635|1 | -265005.938713|1 | -265748.756014|1 | 354844.751290|1 | 255395.051987|1 | 255393.130161|1 | 255870.075873|1 | 15596.3230165|1 | 255313.417460|1 | 255344.433967|1 | 255445.880734|1 | -189222.652992|1 | 365363.420739|1 | 364834.689680|1 | ||||||||
| XC_GGA_C_PBE | -1831.80941451|1 | -2295.57517763|1 | -1272.79130459|27 | -1272.91721699|28 | -1272.81803582|27 | -1273.06348499|27 | -1273.08497898|29 | -1273.05739424|32 | -1273.15373291|200 | -1273.18570776|31 | -1273.03289430|32 | -1273.27330062|35 | -1273.05989752|40 | -1273.06031474|42 | -1272.93218241|38 | -1272.65870492|43 | -1273.06046181|41 | -1271.46006200|32 | -1272.96790010|36 | -1272.40191999|32 | -1273.29721678|31 | -1269.85943727|35 | -1272.64048275|38 | -1272.84891222|30 | -1273.00534786|27 | -1398.14279641|33 | -1272.51558979|29 | -1271.85916348|27 | ||||||||
| XC_GGA_C_LYP | -1838.05686301|1 | -2303.37469007|1 | -1272.80805077|200 | -1272.93359863|200 | -1272.83466361|200 | -1273.08013955|132 | -1273.10192664|200 | -1273.07454339|200 | -1273.17112978|200 | -1273.20241128|200 | -1273.05017371|200 | -1273.28772935|200 | -1273.07740615|200 | -1273.07781510|200 | -1272.94742870|200 | -1272.67464560|200 | -1273.07636190|200 | -1271.47653988|200 | -1272.98415417|200 | -1272.41925956|200 | -1273.31433705|200 | -1269.87525180|200 | -1272.65746628|200 | -1272.86552043|200 | -1273.02201369|200 | -1398.16800791|200 | -1272.53182410|200 | -1271.87567947|200 | ||||||||
| XC_GGA_C_P86 | -1834.36441726|1 | -2298.47387194|1 | -1272.95371893|36 | -1273.07956206|29 | -1272.98040321|27 | -1273.22591568|39 | -1273.24741034|28 | -1273.21976117|34 | -1273.31623078|200 | -1273.34845223|39 | -1273.19525652|30 | -1273.43463891|40 | -1273.22273593|46 | -1273.22316074|39 | -1273.09447046|38 | -1272.82092422|39 | -1273.22278718|34 | -1271.62230568|36 | -1273.13022802|31 | -1272.56443380|30 | -1273.45966279|28 | -1270.02138094|34 | -1272.80294684|27 | -1273.01131045|34 | -1273.16778140|32 | -1398.31015232|31 | -1272.67785309|30 | -1272.02146401|29 | ||||||||
| XC_GGA_C_PBE_SOL | -1834.29747599|1 | -2298.67244842|1 | -1272.95932016|29 | -1273.08506197|28 | -1272.98599991|31 | -1273.23147408|29 | -1273.25302233|32 | -1273.22555218|41 | -1273.32197348|200 | -1273.35369613|46 | -1273.20110869|30 | -1273.44041708|39 | -1273.22819529|39 | -1273.22860173|41 | -1273.09961871|43 | -1272.82641093|36 | -1273.22814392|40 | -1271.62795924|29 | -1273.13571757|27 | -1272.57004088|26 | -1273.46546681|30 | -1270.02708205|38 | -1272.80863230|30 | -1273.01688515|35 | -1273.17332249|30 | -1398.31471263|35 | -1272.68337282|27 | -1272.02708061|27 | ||||||||
| XC_GGA_C_PW91 | -1832.41120971|1 | -2296.25868032|1 | -1272.89075116|28 | -1273.01661143|28 | -1272.91743497|26 | -1273.16287212|27 | -1273.18441762|30 | -1273.15685178|42 | -1273.25322992|200 | -1273.28519761|32 | -1273.13239151|42 | -1273.37255836|34 | -1273.15937780|38 | -1273.15982149|39 | -1273.03153214|35 | -1272.75804636|36 | -1273.15979779|39 | -1271.55942079|30 | -1273.06726200|32 | -1272.50139488|29 | -1273.39669077|37 | -1269.95869213|34 | -1272.73991962|31 | -1272.94833291|27 | -1273.10477104|28 | -1398.24947219|31 | -1272.61497919|29 | -1271.95853562|27 | ||||||||
| XC_GGA_C_AM05 | -1838.01170582|1 | -2303.65323511|1 | -1273.63346075|30 | -1273.75916383|30 | -1273.66008613|34 | -1273.90567468|31 | -1273.92733411|33 | -1273.89988521|42 | -1273.99643848|200 | -1274.02792870|36 | -1273.87540462|31 | -1274.11469834|36 | -1273.90256813|42 | -1273.90298382|41 | -1273.77326093|43 | -1273.50037769|40 | -1273.90207035|42 | -1272.30148111|34 | -1273.80983509|29 | -1273.24428965|51 | -1274.13990662|37 | -1270.69986794|35 | -1273.48276592|32 | -1273.69100059|31 | -1273.84750800|31 | -1399.04046464|33 | -1273.35732340|36 | -1272.70077649|38 | ||||||||
| XC_GGA_C_XPBE | -1831.03963223|1 | -2294.59994658|1 | -1272.86419349|27 | -1272.99011463|35 | -1272.89087070|30 | -1273.13639555|31 | -1273.15778216|28 | -1273.13022723|33 | -1273.22649995|200 | -1273.25864989|34 | -1273.10569655|31 | -1273.34659192|29 | -1273.13267435|36 | -1273.13309031|41 | -1273.00605158|50 | -1272.73167722|46 | -1273.13337757|46 | -1271.53287075|31 | -1273.04081977|32 | -1272.47467781|29 | -1273.36996590|26 | -1269.93220462|34 | -1272.71330615|31 | -1272.92180047|27 | -1273.07822840|30 | -1398.22763592|31 | -1272.58848618|30 | -1271.93197431|27 | ||||||||
| XC_GGA_C_LM | -1817.01980097|1 | -2278.62517808|1 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | -0.250385905145E+44|2 | ||||||||
| XC_GGA_C_PBE_JRGX | -1835.38312060|1 | -2300.11247338|1 | -1273.04579024|29 | -1273.17151218|28 | -1273.07248597|29 | -1273.31794820|30 | -1273.33955816|32 | -1273.31212172|37 | -1273.40858538|200 | -1273.44017525|34 | -1273.28769522|43 | -1273.52657744|36 | -1273.31483218|39 | -1273.31524085|38 | -1273.18582863|42 | -1272.91278211|38 | -1273.31451037|40 | -1271.71441556|28 | -1273.22213247|29 | -1272.65668726|32 | -1273.55203697|35 | -1270.11339013|33 | -1272.89517358|73 | -1273.10335050|30 | -1273.25981016|37 | -1398.40415386|31 | -1272.76979097|34 | -1272.11354665|39 |
Combined functionals and hybrids
| functional | spin | Total Energy | iterations |
| XC_GGA_XC_LB | true | 0 | |
| XC_GGA_XC_LB | false | 0 | |
| XC_GGA_XC_HCTH_93 | true | -780.479853845 | 1 |
| XC_GGA_XC_HCTH_93 | false | -1273.55230871 | 28 |
| XC_GGA_XC_HCTH_120 | true | -1273.56131471 | 42 |
| XC_GGA_XC_HCTH_120 | false | -1273.52806677 | 27 |
| XC_GGA_XC_HCTH_147 | true | -787.636735967 | 1 |
| XC_GGA_XC_HCTH_147 | false | -1273.47512473 | 24 |
| XC_GGA_XC_HCTH_407 | true | 37533.4875270 | 1 |
| XC_GGA_XC_HCTH_407 | false | -1273.50417647 | 20 |
| XC_GGA_XC_EDF1 | true | 70568.5548630 | 6 |
| XC_GGA_XC_EDF1 | false | 4790871.82372 | 7 |
| XC_GGA_XC_XLYP | true | 71270.1912575 | 6 |
| XC_GGA_XC_XLYP | false | 4888716.57738 | 7 |
| XC_GGA_XC_B97 | true | 16453.9336295 | 1 |
| XC_GGA_XC_B97 | false | -1262.29315466 | 32 |
| XC_GGA_XC_B97_1 | true | -20946.5468177 | 1 |
| XC_GGA_XC_B97_1 | false | -1261.45237875 | 29 |
| XC_GGA_XC_B97_2 | true | 36201.3229559 | 1 |
| XC_GGA_XC_B97_2 | false | -1261.78290000 | 25 |
| XC_GGA_XC_B97_D | true | 37624.2591887 | 1 |
| XC_GGA_XC_B97_D | false | -1273.42850908 | 23 |
| XC_GGA_XC_B97_K | true | 17732.6553981 | 1 |
| XC_GGA_XC_B97_K | false | -1249.55336333 | 30 |
| XC_GGA_XC_B97_3 | true | -1258.18680282 | 35 |
| XC_GGA_XC_B97_3 | false | -1258.18049551 | 34 |
| XC_GGA_XC_PBE1W | true | -73867.8145464 | 6 |
| XC_GGA_XC_PBE1W | false | 4468018.92217 | 7 |
| XC_GGA_XC_MPWLYP1W | true | 17063.4760526 | 1 |
| XC_GGA_XC_MPWLYP1W | false | -7957402.32329 | 27 |
| XC_GGA_XC_PBELYP1W | true | 17033.7005072 | 1 |
| XC_GGA_XC_PBELYP1W | false | -9078674.87920 | 27 |
| XC_GGA_XC_SB98_1a | true | -1262.03379960 | 28 |
| XC_GGA_XC_SB98_1a | false | -1262.02754190 | 22 |
| XC_GGA_XC_SB98_1b | true | 36000.4158109 | 1 |
| XC_GGA_XC_SB98_1b | false | -1260.42763689 | 34 |
| XC_GGA_XC_SB98_1c | true | 16472.4086408 | 1 |
| XC_GGA_XC_SB98_1c | false | -1262.37451038 | 31 |
| XC_GGA_XC_SB98_2a | true | -1260.17101475 | 31 |
| XC_GGA_XC_SB98_2a | false | -1260.16612637 | 27 |
| XC_GGA_XC_SB98_2b | true | 16409.7723318 | 1 |
| XC_GGA_XC_SB98_2b | false | -1259.32916450 | 27 |
| XC_GGA_XC_SB98_2c | true | -20965.6415750 | 1 |
| XC_GGA_XC_SB98_2c | false | -1260.96175854 | 28 |
| XC_HYB_GGA_XC_B3PW91 | true | -1096.91998110 | 1 |
| XC_HYB_GGA_XC_B3PW91 | false | 14703313.0978 | 7 |
| XC_HYB_GGA_XC_B3LYP | true | 70535.4659548 | 69 |
| XC_HYB_GGA_XC_B3LYP | false | 474861.624526 | 7 |
| XC_HYB_GGA_XC_B3P86 | true | -20729.0862299 | 1 |
| XC_HYB_GGA_XC_B3P86 | false | 7609271.99506 | 7 |
| XC_HYB_GGA_XC_O3LYP | true | 69604.3344452 | 70 |
| XC_HYB_GGA_XC_O3LYP | false | -1196691.78854 | 7 |
| XC_HYB_GGA_XC_mPW1K | true | 0 | |
| XC_HYB_GGA_XC_mPW1K | false | 0 | |
| XC_HYB_GGA_XC_PBEH | true | -72380.0372333 | 7 |
| XC_HYB_GGA_XC_PBEH | false | -1259.17164653 | 23 |
| XC_HYB_GGA_XC_B97 | true | -1262.30399746 | 40 |
| XC_HYB_GGA_XC_B97 | false | 11528913.4025 | 8 |
| XC_HYB_GGA_XC_B97_1 | true | -1261.45817104 | 29 |
| XC_HYB_GGA_XC_B97_1 | false | 11380953.0472 | 8 |
| XC_HYB_GGA_XC_B97_2 | true | -1261.78935277 | 41 |
| XC_HYB_GGA_XC_B97_2 | false | 11075066.7785 | 8 |
| XC_HYB_GGA_XC_X3LYP | true | 16569.6024233 | 1 |
| XC_HYB_GGA_XC_X3LYP | false | -8313005.43892 | 7 |
| XC_HYB_GGA_XC_B1WC | true | 0 | |
| XC_HYB_GGA_XC_B1WC | false | 0 | |
| XC_HYB_GGA_XC_B97_K | true | -1249.55348944 | 30 |
| XC_HYB_GGA_XC_B97_K | false | -1249.55336333 | 30 |
| XC_HYB_GGA_XC_B97_3 | true | 35744.5655674 | 1 |
| XC_HYB_GGA_XC_B97_3 | false | 10485736.0975 | 8 |
| XC_HYB_GGA_XC_mPW3PW | true | 36280.8793863 | 1 |
| XC_HYB_GGA_XC_mPW3PW | false | 11619692.5008 | 7 |
| XC_HYB_GGA_XC_B1LYP | true | 0 | |
| XC_HYB_GGA_XC_B1LYP | false | 0 | |
| XC_HYB_GGA_XC_B1PW91 | true | 0 | |
| XC_HYB_GGA_XC_B1PW91 | false | 0 | |
| XC_HYB_GGA_XC_mPW1PW | true | 0 | |
| XC_HYB_GGA_XC_mPW1PW | false | 0 | |
| XC_HYB_GGA_XC_mPW3LYP | true | 16576.1872209 | 1 |
| XC_HYB_GGA_XC_mPW3LYP | false | -3088498.27809 | 7 |
| XC_HYB_GGA_XC_SB98_1a | true | -1262.03379960 | 28 |
| XC_HYB_GGA_XC_SB98_1a | false | 11359855.9517 | 8 |
| XC_HYB_GGA_XC_SB98_1b | true | -1260.43240566 | 34 |
| XC_HYB_GGA_XC_SB98_1b | false | -1260.42763689 | 34 |
| XC_HYB_GGA_XC_SB98_1c | true | 16472.4086408 | 1 |
| XC_HYB_GGA_XC_SB98_1c | false | 11535826.3215 | 8 |
| XC_HYB_GGA_XC_SB98_2a | true | -1260.17101475 | 31 |
| XC_HYB_GGA_XC_SB98_2a | false | -1260.16612637 | 27 |
| XC_HYB_GGA_XC_SB98_2b | true | -1259.33413226 | 26 |
| XC_HYB_GGA_XC_SB98_2b | false | 10390522.2295 | 8 |
| XC_HYB_GGA_XC_SB98_2c | true | -1260.96758504 | 35 |
| XC_HYB_GGA_XC_SB98_2c | false | -1260.96175854 | 28 |