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Comparison of experiment and theory for rCH

Species with coordinate rCH
Species Name
NH3NH3 Ammonia Dimer
CH3SeH Methane selenol
H2CO Formaldehyde
H2NCH2COOH Glycine
C3H8O2 Propylene glycol
C4H10O Ethoxy ethane
CH3CONH2 Acetamide
C6H5NH2 aniline
CH3CH2OH Ethanol
HCOOH Formic acid
CH3COOH Acetic acid
C4H4N2O2 Uracil
CH3OH Methyl alcohol
CH3COCH3 Acetone
CHCl3 Chloroform
CH3SOCH3 Dimethyl sulfoxide
C2H6O2S Dimethyl sulfone
C3H7NO dimethylformamide
C6H6 Benzene
CH3CCl3 Ethane, 1,1,1-trichloro-
CH4 Methane
CH3Br methyl bromide
C2H6 Ethane
C2H4 Ethylene
C2H2 Acetylene
CH3Cl Methyl chloride
CH3I methyl iodide
CH3NH2 methyl amine
HCN Hydrogen cyanide
CH3SH Methanethiol
CH2Br2 dibromomethane
C2H5Br Ethyl bromide
C3H8 Propane
CH3CCH propyne
CH3CH2Cl Ethyl chloride
CH2CHCl Ethene, chloro-
CH2CHF Ethene, fluoro-
CH3CH2NH2 Ethylamine
CH3CN Acetonitrile
CH3CHO Acetaldehyde
CH3CH2SH ethanethiol
CH2Cl2 Methylene chloride
CH2F2 Methane, difluoro-
CHONH2 formamide
CH2NOH formaldoxime
CH3SCH3 Dimethyl sulfide
C3H6 Cyclopropane
C2H4O Ethylene oxide
CHBr3 bromoform
CH3CH(CH3)CH3 Isobutane
CH3CHClCH3 Propane, 2-chloro-
CH3CHSHCH3 2-Propanethiol
CH3CHCl2 Ethane, 1,1-dichloro-
CH2CCl2 Ethene, 1,1-dichloro-
CH3COCl Acetyl Chloride
CH3CHF2 Ethane, 1,1-difluoro-
CH2CF2 Ethene, 1,1-difluoro-
CHF2Cl difluorochloromethane
CHF3 Methane, trifluoro-
N(CH3)3 Trimethylamine
CH3NO2 Methane, nitro-
C3H6O Propylene oxide
C(CH3)3NH2 2-Propanamine, 2-methyl-
C4H10O Ethanol, 1,1-dimethyl-
Si(CH3)4 tetramethylsilane
C5H8 1,3-Butadiene, 2-methyl-
C5H6 1-Buten-3-yne, 2-methyl-
CH3CH(CH3)CN Propanenitrile, 2-methyl-
CHOCH(CH3)CH3 Propanal, 2-methyl-
CH3CHClCH2CH3 Butane, 2-chloro-
CH2ClCHClCH3 Propane, 1,2-dichloro-
CH3COCH2CH3 2-Butanone
CH2ClCHCl2 1,1,2-trichloroethane
CHClCCl2 Trichloroethylene
HOCH2COOH Hydroxyacetic acid
C3H5Cl3 Propane, 1,2,3-trichloro-
C6H5NO2 Nitrobenzene
C6H5CH2CH3 Ethylbenzene
C6H5CN phenyl cyanide
C3H5ClO Oxirane, (chloromethyl)-
CH3CH2CH2CH3 Butane
CH2CHCH2CH3 1-Butene
CH2CHCHO Acrolein
C3H7SH 1-Propanethiol
CH2ClCH2Cl Ethane, 1,2-dichloro-
C3H3N acrylonitrile
C2H8N2 Ethylenediamine
C3H6O 2-Propen-1-ol
C2H6O2 1,2-Ethanediol
C2H2O2 Ethanedial
CH3CHNOH Acetaldoxime
CH3OCHO methyl formate
C4H2O3 Maleic Anhydride
C6H5Br bromobenzene
C6H5CH3 toluene
C6H5Cl chlorobenzene
C6H10O cyclohexanone
C6H5OH phenol
C5H12 Pentane
CH2ClCH2CH2CH3 Butane, 1-chloro-
C3H2N2 Malononitrile
C3H8O2 Methane, dimethoxy-
CH2CHOCHCH2 Vinyl ether
C4H5N Pyrrole
C4H8O Furan, tetrahydro-
C4H4O Furan
C4H8S Thiophene, tetrahydro-
C4H4S Thiophene
C6H14 Hexane
C4H4N2 Succinonitrile
C4H10O2 Ethane, 1,2-dimethoxy-
C6H12 Cyclohexane
C6H10 cyclohexene
C5H8O 2H-Pyran, 3,4-dihydro-
C5H11N Piperidine
CH3OCH3 Dimethyl ether
CH2C(CH3)CH3 1-Propene, 2-methyl-
CH2C(CH3)OCH3 1-Propene, 2-methoxy-
C5H8O Cyclopentanone
CH3CH2CHO Propanal
HCONHCH3 N-methylformamide
C4H9N Pyrrolidine
CH3NHCH3 Dimethylamine
C4H8O2 Ethyl acetate
C5H8 Cyclopentene
C5H10O 2H-Pyran, tetrahydro-
C7H16 heptane
C2H5N Aziridine
CHClCHCl Ethene, 1,2-dichloro-, (Z)-
CHClCHCl Ethene, 1,2-dichloro-, (E)-
CH2O2 Dioxirane
C4H6 Bicyclo[1.1.0]butane
C5H8 Spiropentane
C5H8 Bicyclo[2.1.0]pentane
C12H8 biphenylene
C8H8 cubane
C7H12 Norbornane
C10H16 adamantane
C6H10 Bicyclo[3.1.0]hexane
C4H8 cyclobutane
C3H6S Thietane
C5H10 Cyclopentane
C3H4N2 1H-Pyrazole
C3H3NO Isoxazole
C3H4N2 1H-Imidazole
C3H3NO Oxazole
C2H3N3 1H-1,2,4-Triazole
C4H4N2 Pyridazine
C4H4N2 1,3-Diazine
C4H4N2 Pyrazine
C3H6S3 1,3,5-Trithiane
CH2NN diazomethane
C2H5F fluoroethane
C2HF3 Trifluoroethylene
CH2BrF Methane, bromofluoro-
C2H4S Thiirane
CH3CF3 Ethane, 1,1,1-trifluoro-
C4H6O2 2,3-Butanedione
C4H2 Diacetylene
C6H5F Fluorobenzene
CH2CCH2 allene
CH2CO Ketene
C5H12 Propane, 2,2-dimethyl-
C6H6 Fulvene
C4H8O2 1,3-Dioxolane, 2-methyl-
CH3CCCH3 2-Butyne
C3H6O Oxetane
C3H8O2 1,3-Propanediol
C4H8O2 1,3-Dioxane
HCNO fulminic acid
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl-
C6H5CCH phenylacetylene
CH2ClCH2CH3 Propane, 1-chloro-
CH2SHCH2SH 1,2-Ethanedithiol
CH3OC2H5 Ethane, methoxy-
CH3CH(CH3)ONO Isopropyl nitrite
Zn(CH3)2 dimethyl zinc
C4H10O Methyl propyl ether
CH2CHOH ethenol
CH3COF Acetyl fluoride
C6H12 2,3-dimethyl-but-2-ene
C5H10O 2-Butanone, 3-methyl-
C5H8 1,4-Pentadiene
CH2ClCHCHCH3 2-Butene, 1-chloro-
C6H8 1,3-Cyclohexadiene
CH3F Methyl fluoride
CH3PH2 Methyl phosphine
C2H3Br vinyl bromide
HCCBr bromoacetylene
HCCCl Chloroacetylene
CH2FCl fluorochloromethane
CH3NC methyl isocyanide
CH3OCl methyl hypochlorite
CH3SeCH3 dimethylselenide
CHFClBr fluorochlorobromomethane
CH3CCl2CH3 Propane, 2,2-dichloro-
C4H10O Propane, 2-methoxy-
CH3NO3 Methyl nitrate
C6H12 (E)-3-methylpent-2-ene
C5H6S Thiophene, 3-methyl-
C2H4F2 1,2-difluoroethane
CH3SCH2CH3 Ethane, (methylthio)-
CH3ONO Methyl nitrite
CH3SSCH3 Disulfide, dimethyl
C5H10 2-Pentene, (Z)-
C4H5N (E)-2-Butenenitrile
C5H12O Butane, 1-methoxy-
C6H8 1,4-Cyclohexadiene
C8H8 cyclooctatetraene
C5H10 2-Pentene, (E)-
C3H6O2 1,3-Dioxolane
C6H6 Benzvalene
C2H3CCH 1-Buten-3-yne
C5H8 Ethenylcyclopropane
C6H8 Bicyclo[3.1.0]hex-2-ene
C3H7N Cyclopropylamine
C5H8O Methyl cyclopropyl ketone
C4H6 Cyclobutene
H2CS Thioformaldehyde
CH2CHCH2CH2Cl 1-Butene, 4-chloro-
C5H4O2 4-Cyclopentene-1,3-dione
CH3SiH3 methyl silane
HCCCN Cyanoacetylene
SiH2(CH3)2 dimethylsilane
C5H8 Cyclobutane, methylene-
C4H6O Cyclobutanone
GeH3CH3 methyl germane
HFCO formyl fluoride
C5H10S 2H-Thiopyran, tetrahydro-
C2H2F2 Ethene, 1,2-difluoro-, (Z)-
C2H2F2 Ethene, 1,2-difluoro-, (E)-
C5H10 Cyclopropane, 1,1-dimethyl-
C4H6O Furan, 2,5-dihydro-
C4H6S Thiophene, 2,5-dihydro-
CH2NCH3 N-methylmethanimine
C3H5 Allyl radical
CH2NH Methanimine
C2H Ethynyl radical
CH3O Methoxy radical
CH3CH2O Ethoxy radical
CH3 Methyl radical
C2H2ClF 1-chloro-1-fluoroethylene
CH2 Methylene
HCO Formyl radical
C6H8 (Z)-hexa-1,3,5-triene
C2H3 vinyl
HCCF Fluoroacetylene
C3H4 cyclopropene
H2CCCCH2 Butatriene
C4H6 1-Methylcyclopropene
CH Methylidyne
C2H6N2O2 Dimethylnitroamine
CHOCHCHCH3 2-Butenal
C5H7N Cyclobutanecarbonitrile
C3H4O Cyclopropanone
C4H5N Cyclopropanecarbonitrile
C3H4O Methylketene
C4H6 Methylenecyclopropane
C5H6 Cyclopropylacetylene
CH2Cl chloromethyl radical
HCP HCP
CH3CHS Thioacetaldehyde
CH3S thiomethoxy
HCF Fluoromethylene
C5H6 Propellane
HCS Thioformyl radical
H2COO dioxymethyl
CH2PH H2CPH
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets
semi-empirical AM1 503 0.063
PM3 1532 0.144
PM6 1392 0.239
composite G2 1159 0.167
G3 1459 0.345
G3B3 1446 0.042
G3MP2 94 0.100
G4 1410 0.045
CBS-Q 1192 0.375
molecular mechanics DREIDING 25 0.008

rms differences (calculated - experiment) in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ
hartree fock HF 1461 0.050 1495 0.055 1503 0.053 1499 0.054 3562 0.153 1505 0.051 1474 0.052 1500 0.051 1482 0.052 1440 0.051 1172 0.048 30 0.010 1456 0.230 1466 0.207 1507 0.050 1450 0.052 399 0.069 1486 0.051 1452 0.052 236 0.020 10 0.010 132 0.229 9 0.017 68 0.013 68 0.017 17 0.004 17 0.008 3 0.008 128 0.015
ROHF 8 0.010 56 0.023 59 0.023 41 0.024 62 0.023 62 0.023 62 0.023 62 0.023 41 0.023 8 0.007 4 0.009   25 0.029 3 0.009 62 0.018 62 0.024 34 0.027 35 0.020 35 0.026 34 0.027   4 0.017     3 0.009        
density functional LSDA 562 0.037 673 0.052 612 0.050 575 0.033 683 0.047 712 0.058 713 0.060 685 0.046 711 0.057 709 0.057 44 0.009 24 0.007 167 0.015 11 0.010 716 0.059 703 0.057 20 0.009 699 0.059 256 0.059 20 0.009 5 0.016 9 0.007 5 0.006 7 0.012 10 0.007 17 0.015 17 0.009    
BLYP 1455 0.055 1510 0.054 1353 0.055 1495 0.054 2735 0.159 1501 0.052 1499 0.052 1332 0.054 1454 0.052 1412 0.051 44 0.007 24 0.005 252 0.064 11 0.007 1454 0.053 1488 0.051 18 0.005 1119 0.049 145 0.083 18 0.005 8 0.015 9 0.008 5 0.008 10 0.012 13 0.006 17 0.013 17 0.007    
B1B95 1445 0.052 1131 0.041 1469 0.051 1469 0.052 1464 0.049 1469 0.050 1497 0.049 1452 0.050 1440 0.050 1418 0.048 46 0.004 24 0.004 252 0.062 11 0.004 1463 0.050 1463 0.050 36 0.013 1413 0.048 946 0.248 35 0.013 8 0.008 11 0.012 9 0.012 18 0.008 21 0.008 7 0.005 11 0.003    
B3LYP 1514 0.051 1482 0.053 1507 0.051 1505 0.052 1487 0.050 1511 0.050 1507 0.050 1511 0.050 555 0.067 1496 0.050 990 0.045 30 0.002 1463 0.231 1459 0.209 1500 0.050 1460 0.086 243 0.015 1033 0.098 1465 0.209 222 0.014 10 0.008 132 0.231 9 0.010 66 0.019 69 0.014 17 0.008 17 0.002   142 0.012
B3LYPultrafine 25 0.013 209 0.073 25 0.005 25 0.006 1393 0.050 210 0.068 567 0.059 210 0.068 25 0.004 36 0.005 44 0.004 24 0.002 218 0.067 11 0.003 253 0.063 892 0.050 18 0.003 252 0.063 1330 0.046 18 0.003 3 0.004 7 0.012 5 0.014 7 0.007 10 0.009 17 0.007 17 0.002    
B3PW91 572 0.068 1516 0.052 1515 0.050 1506 0.052 1476 0.050 1506 0.049 1348 0.052 1505 0.049 552 0.066 1410 0.050 44 0.004 24 0.002 252 0.062 11 0.003 1492 0.050 1475 0.104 18 0.002 1118 0.046 397 0.050 18 0.002 8 0.009 9 0.011 5 0.013 10 0.007 13 0.008 17 0.007 17 0.002    
mPW1PW91 637 0.064 1496 0.052 760 0.060 1477 0.052 1479 0.050 1476 0.050 1486 0.050 1496 0.049 1471 0.050 1410 0.049 44 0.004 24 0.003 252 0.062 11 0.003 1476 0.067 1047 0.058 18 0.003 1211 0.052 244 0.062 18 0.003 8 0.008 9 0.012 5 0.014 10 0.006 13 0.009 17 0.006 17 0.002    
M06-2X 264 0.067 264 0.069 1564 0.203 264 0.068 1363 0.238 264 0.066 264 0.066 264 0.066 264 0.066 544 0.062 44 0.004 24 0.004 252 0.062 11 0.003 264 0.066 534 0.063 18 0.004 253 0.067 508 0.061 18 0.004 8 0.008 9 0.013 5 0.015 10 0.006 13 0.009 17 0.005 17 0.002    
PBEPBE 583 0.069 1463 0.052 572 0.053 551 0.055 1472 0.050 1473 0.050 1487 0.049 1484 0.049 1473 0.051 1399 0.048 1049 0.044 30 0.008 252 0.063 1459 0.210 1424 0.051 1449 0.049 36 0.020 312 0.063 671 0.114 36 0.020 10 0.014 14 0.008 5 0.007 10 0.013 13 0.006 17 0.014 17 0.009   142 0.016
PBEPBEultrafine 25 0.019 209 0.073 25 0.012 25 0.012 1979 0.047 209 0.069 222 0.067 209 0.068 25 0.011 36 0.011 44 0.009 24 0.007 218 0.067 11 0.009 252 0.064 252 0.062 18 0.007 244 0.064 230 0.065 18 0.007 3 0.003 7 0.008 5 0.006 7 0.012 10 0.007 17 0.014 17 0.009    
PBE1PBE 252 0.063 186 0.015 252 0.062 252 0.065 1365 0.237 252 0.061 252 0.061 252 0.061 252 0.061 252 0.061 44 0.004 24 0.002 252 0.061 11 0.003 252 0.061 252 0.061 18 0.002 252 0.061 230 0.063 18 0.002 3 0.005 7 0.011 5 0.012 7 0.007 10 0.008 17 0.007 17 0.002    
HSEh1PBE 264 0.068 1390 0.314 264 0.066 264 0.068 1400 0.235 264 0.065 1427 0.329 264 0.065 264 0.065 264 0.065 44 0.004 24 0.002 252 0.061 11 0.003 264 0.066 1390 0.311 18 0.002 261 0.066 238 0.062 18 0.002 8 0.009 9 0.011 5 0.013 10 0.006 13 0.008 17 0.007 17 0.002    
TPSSh 60 0.016 204 0.074 204 0.071 204 0.073 1438 0.211 204 0.069 1431 0.211 204 0.069 60 0.011 1311 0.219 19 0.003   201 0.070 11 0.003 204 0.069 1431 0.210 30 0.006 204 0.069 188 0.071 30 0.006 3 0.005 7 0.010 5 0.012 7 0.007 10 0.008 17 0.008 17 0.003    
wB97X-D 89 0.012 89 0.012 1473 0.208 89 0.011 1463 0.208 89 0.011 1463 0.208 89 0.012 1470 0.207 89 0.011 19 0.003   1463 0.208 11 0.003 1463 0.208 1470 0.207 33 0.006 89 0.010 1470 0.207 33 0.006 3 0.006 5 0.013 3 0.017 3 0.006 3 0.017 17 0.007 17 0.002    
B97D3 47 0.021 1447 0.213 47 0.010 47 0.011 1444 0.212 47 0.010 1444 0.212 47 0.010 1444 0.211 47 0.010 1477 0.208   47 0.010 11 0.005 47 0.014 1444 0.210 24 0.008 47 0.012 1444 0.210 24 0.008 3 0.001 3 0.012 3 0.012 3 0.001 3 0.012 17 0.011 17 0.005    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ
Moller Plesset perturbation MP2 593 0.068 1510 0.053 1506 0.051 1498 0.053 3173 0.261 1503 0.050 3183 0.045 2653 0.273 1478 0.050 1232 0.112 50 0.004 30 0.004 1476 0.228 1459 0.207 1505 0.050 1744 0.051 109 0.016 1003 0.059 989 0.257 106 0.015 10 0.008 113 0.230 9 0.011 82 0.016 85 0.013 17 0.008 17 0.003 3 0.001 256 0.013
MP2=FULL 567 0.069 1094 0.061 741 0.049 738 0.051 1935 0.137 1320 0.053 1345 0.089 1448 0.050 552 0.066 747 0.143 44 0.005 24 0.005 256 0.061 11 0.006 1070 0.058 1225 0.125 108 0.017 376 0.052 574 0.160 104 0.016 10 0.008 116 0.226 9 0.014 82 0.015 85 0.014 17 0.008 17 0.005   128 0.013
ROMP2 35 0.020 33 0.019 34 0.019 34 0.018 34 0.021 34 0.022 34 0.022 34 0.020 34 0.020 34 0.022 4 0.008   24 0.025 3 0.003 34 0.017 34 0.022 1 0.002 34 0.017 2 0.011 1 0.002   2 0.001     3 0.005   4 0.005    
MP3 25 0.018 25 0.007 25 0.007 25 0.009 1413 0.051 25 0.006 1427 0.209 25 0.005 25 0.005 25 0.005 44 0.004 24 0.005 218 0.067 11 0.004 218 0.067 218 0.067 18 0.006 25 0.011 25 0.005 8 0.007 5 0.009 7 0.014 5 0.015 7 0.007 10 0.011 17 0.009 17 0.003    
MP3=FULL   81 0.011 81 0.010 81 0.011 1427 0.210 81 0.014 1313 0.218 81 0.011 81 0.011 81 0.014 19 0.004   197 0.070 11 0.006 197 0.070 194 0.071   81 0.011 62 0.012   3 0.004 7 0.017 5 0.019 7 0.007 10 0.013 17 0.009 17 0.005    
MP4 55 0.022 487 0.050 38 0.008 60 0.009 692 0.147 25 0.004 25 0.005 103 0.012 323 0.055 37 0.004 36 0.004 24 0.002 220 0.067 3 0.003 224 0.067 223 0.066 18 0.003 199 0.071 133 0.013 18 0.003 8 0.012 9 0.012 5 0.012 10 0.009 13 0.008 8 0.013 8 0.002    
MP4=FULL 25 0.021 207 0.074 25 0.008 25 0.011 216 0.067 25 0.005 25 0.005 25 0.007 206 0.068 25 0.004 36 0.004 24 0.003 21 0.005 3 0.003 219 0.067 166 0.016 18 0.005 194 0.072 104 0.015 18 0.004 3 0.001 7 0.014 5 0.015 7 0.008 10 0.011 8 0.012 8 0.004    
B2PLYP 200 0.071 200 0.074 200 0.071 200 0.074 1607 0.221 200 0.070 234 0.090 200 0.069 196 0.070 471 0.064 28 0.004 8 0.004 196 0.071 11 0.003 200 0.070 1592 0.200 8 0.004 200 0.070 462 0.065 8 0.004 3 0.005 7 0.013 5 0.015 7 0.006 10 0.011 17 0.006 17 0.003    
B2PLYP=FULL 196 0.072 241 0.095 196 0.072 196 0.074 241 0.089 196 0.070 241 0.089 196 0.070 196 0.070 196 0.070 19 0.003   196 0.071 11 0.004 196 0.070 196 0.070   196 0.070 188 0.071   3 0.006 7 0.014 5 0.016 7 0.006 10 0.011 17 0.006 17 0.003    
B2PLYP=FULLultrafine 105 0.013 105 0.015 105 0.014 105 0.014 1033 0.040 105 0.015 105 0.015 105 0.015 105 0.015 105 0.016 19 0.003   105 0.016 11 0.004 105 0.012 105 0.018   97 0.012 105 0.017   3 0.006 5 0.015 3 0.019 3 0.006 3 0.019 17 0.007 17 0.003    
Configuration interaction CID 26 0.018 611 0.053 568 0.053 565 0.055 1269 0.119 54 0.011 42 0.010 598 0.051 37 0.009 37 0.006 44 0.007 24 0.008 21 0.007 11 0.008 51 0.008 59 0.014 18 0.008 25 0.008 25 0.008 8 0.009 3 0.007 7 0.016 5 0.019 7 0.006 10 0.014 17 0.007 17 0.005    
CISD 26 0.018 654 0.066 562 0.054 559 0.055 1271 0.119 82 0.105 34 0.010 532 0.054 37 0.009 37 0.006 44 0.007 24 0.007 21 0.006 11 0.007 51 0.008 59 0.013 18 0.008 25 0.008 25 0.008 8 0.008 3 0.006 7 0.016 5 0.018 7 0.006 10 0.013 17 0.007 17 0.005    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 120 0.061 1401 0.082 676 0.052 706 0.052 1397 0.191 714 0.049 758 0.064 1023 0.059 829 0.055 642 0.058 44 0.004 24 0.003 256 0.062 11 0.003 753 0.070 642 0.055 18 0.004 250 0.063 447 0.065 8 0.005 10 0.009 14 0.010 5 0.014 14 0.011 17 0.008 17 0.011 14 0.002    
QCISD(T) 25 0.023 37 0.011 28 0.009 25 0.012 507 0.263 49 0.014 57 0.013 159 0.013 53 0.006 25 0.005 36 0.004 24 0.003 209 0.068 3 0.003 279 0.061 216 0.016 18 0.003 220 0.068 133 0.014 18 0.003 3 0.000 7 0.011 5 0.012 14 0.012 19 0.007 8 0.013 8 0.003    
QCISD(T)=FULL         162 0.077   163 0.077       11 0.003     3 0.003 168 0.076 88 0.017 32 0.022 127 0.088 64 0.017 32 0.021 3 0.001 5 0.015 3 0.018 3 0.001 8 0.012 8 0.012 8 0.004    
QCISD(TQ) 25 0.023 25 0.009 19 0.009 19 0.012 65 0.015 25 0.005 59 0.016 19 0.007 25 0.007 25 0.005 28 0.004 16 0.003 18 0.003 3 0.003 65 0.018 46 0.018 28 0.021 59 0.017 31 0.019 20 0.024         3 0.000        
QCISD(TQ)=FULL         36 0.019   36 0.020       3 0.003     3 0.003 38 0.019 31 0.022 24 0.024 37 0.018 26 0.023 20 0.026         3 0.001        
Coupled Cluster CCD 119 0.061 743 0.051 667 0.052 702 0.052 1964 0.179 678 0.051 614 0.045 738 0.046 373 0.056 364 0.057 44 0.004 24 0.004 256 0.062 11 0.003 715 0.062 348 0.053 18 0.005 261 0.062 199 0.069 8 0.006 10 0.009 11 0.012 9 0.011 70 0.019 73 0.014 17 0.011 17 0.002    
CCSD 25 0.022 34 0.011 25 0.008 25 0.011 824 0.185 52 0.014 57 0.014 108 0.012 50 0.006 422 0.067 44 0.004 24 0.004 250 0.062 11 0.003 292 0.064 545 0.060 75 0.015 230 0.066 418 0.067 50 0.018 3 0.002 7 0.012 5 0.014 7 0.008 12 0.009 14 0.012 14 0.002    
CCSD=FULL 25 0.022 25 0.008 25 0.008 25 0.011 520 0.061 25 0.005 25 0.005 25 0.006 25 0.005 422 0.067 44 0.004 18 0.004 235 0.064 11 0.004 243 0.064 480 0.063 69 0.017 233 0.065 423 0.066 42 0.021 3 0.003 7 0.016 5 0.017 7 0.007 12 0.011 14 0.011 14 0.004    
CCSD(T) 25 0.022 42 0.011 28 0.009 25 0.012 635 0.184 244 0.181 97 0.013 162 0.013 88 0.008 55 0.009 41 0.004 28 0.003 217 0.067 3 0.003 303 0.059 225 0.014 82 0.016 269 0.063 172 0.014 82 0.016 10 0.010 12 0.008 9 0.009 79 0.019 78 0.013 8 0.013 8 0.003    
CCSD(T)=FULL 25 0.022 25 0.009 25 0.009 25 0.012 287 0.059 25 0.005 25 0.005 24 0.005 25 0.006 25 0.004 30 0.005 24 0.003 215 0.067 3 0.003 261 0.062 174 0.014 84 0.016 219 0.068 133 0.014 66 0.015 10 0.010 11 0.014 9 0.012 79 0.019 82 0.013 8 0.012 8 0.004    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 17 0.004 17 0.008 3 0.008 128 0.015 1497 0.053 1444 0.052 1505 0.054 1455 0.052 1501 0.054 1502 0.054
ROHF         1 0.012 1 0.014 1 0.010 1 0.011 1 0.007 1 0.007
density functional LSDA 17 0.015 17 0.009     25 0.025 25 0.026 25 0.020 25 0.021 25 0.014 25 0.014
BLYP 17 0.013 17 0.007     25 0.020 25 0.020 25 0.013 25 0.014 25 0.014 25 0.014
B1B95 7 0.005 11 0.003     1177 0.049 1041 0.040 68 0.010 60 0.009 68 0.010 68 0.010
B3LYP 17 0.008 17 0.002   142 0.012 1494 0.054 1441 0.053 1492 0.053 1445 0.052 1490 0.053 1488 0.053
B3LYPultrafine 17 0.007 17 0.002     25 0.013 25 0.014 25 0.008 25 0.008 25 0.007 25 0.007
B3PW91 17 0.007 17 0.002     25 0.012 25 0.013 25 0.007 25 0.008 25 0.007 25 0.007
mPW1PW91 17 0.006 17 0.002     25 0.010 25 0.011 25 0.006 25 0.006 25 0.006 25 0.006
M06-2X 17 0.005 17 0.002     25 0.011 25 0.011 25 0.006 25 0.006 25 0.006 25 0.006
PBEPBE 17 0.014 17 0.009   142 0.016 25 0.020 25 0.021 25 0.014 25 0.015 25 0.014 25 0.014
PBEPBEultrafine 17 0.014 17 0.009     25 0.020 25 0.021 25 0.014 25 0.015 25 0.014 25 0.014
PBE1PBE 17 0.007 17 0.002     25 0.012 25 0.013 25 0.007 25 0.008 25 0.006 25 0.006
HSEh1PBE 17 0.007 17 0.002     25 0.012 25 0.013 25 0.007 25 0.008 25 0.006 25 0.006
TPSSh 17 0.008 17 0.003                
wB97X-D 17 0.007 17 0.002     89 0.011 79 0.012 89 0.011 79 0.011 89 0.011 89 0.011
B97D3 17 0.011 17 0.005                
Moller Plesset perturbation MP2 17 0.008 17 0.003 3 0.001 256 0.013 1495 0.056 1441 0.052 1487 0.054 1426 0.052 1501 0.054 1503 0.054
MP2=FULL 17 0.008 17 0.005   128 0.013 25 0.019 25 0.013 25 0.011 25 0.006 25 0.012 25 0.012
ROMP2   4 0.005     1 0.035 1 0.028 1 0.028 1 0.021 1 0.029 1 0.029
MP3 17 0.009 17 0.003     25 0.021 25 0.015 25 0.013 25 0.006 25 0.014 25 0.014
MP3=FULL 17 0.009 17 0.005                
MP4 8 0.013 8 0.002     25 0.023 25 0.018 25 0.015 25 0.009 25 0.016 25 0.016
MP4=FULL 8 0.012 8 0.004     25 0.023 25 0.018 25 0.015 25 0.009 25 0.016 25 0.016
B2PLYP 17 0.006 17 0.003     9 0.016 9 0.014 9 0.010 9 0.008 9 0.010 9 0.010
B2PLYP=FULL 17 0.006 17 0.003                
B2PLYP=FULLultrafine 17 0.007 17 0.003                
Configuration interaction CID 17 0.007 17 0.005     25 0.019 25 0.013 25 0.011 25 0.005 25 0.012 25 0.012
CISD 17 0.007 17 0.005     25 0.019 25 0.013 25 0.011 25 0.005 25 0.012 25 0.012
Quadratic configuration interaction QCISD 17 0.011 14 0.002     25 0.024 25 0.017 25 0.016 25 0.008 25 0.016 25 0.016
QCISD(T) 8 0.013 8 0.003     25 0.025 25 0.019 25 0.017 25 0.009 25 0.017 25 0.017
QCISD(T)=FULL 8 0.012 8 0.004                
QCISD(TQ)         25 0.025 25 0.019 25 0.017 25 0.009 25 0.017 25 0.017
Coupled Cluster CCD 17 0.011 17 0.002     25 0.024 25 0.017 25 0.015 25 0.008 25 0.016 25 0.016
CCSD 14 0.012 14 0.002     25 0.024 25 0.017 25 0.016 25 0.008 25 0.016 25 0.016
CCSD=FULL 14 0.011 14 0.004     25 0.024 25 0.017 25 0.016 25 0.008 25 0.016 25 0.016
CCSD(T) 8 0.013 8 0.003     25 0.025 25 0.019 25 0.017 25 0.009 25 0.017 25 0.017
CCSD(T)=FULL 8 0.012 8 0.004     25 0.025 25 0.019 25 0.017 25 0.009 25 0.017 25 0.017
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.