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Comparison of experiment and theory for rCC

Species with coordinate rCC
Species Name
NH3NH3 Ammonia Dimer
H2NCH2COOH Glycine
CH3CH(NH2)COOH Alanine
C3H8O2 Propylene glycol
C4H10O Ethoxy ethane
CH3CONH2 Acetamide
C6H5NH2 aniline
CH3CH2OH Ethanol
CH3COOH Acetic acid
C4H4N2O2 Uracil
CH3COCH3 Acetone
C6H6 Benzene
CH3CCl3 Ethane, 1,1,1-trichloro-
C2H6 Ethane
C2H4 Ethylene
C2H2 Acetylene
C2H5Br Ethyl bromide
C3H8 Propane
CH3CCH propyne
CH3CH2Cl Ethyl chloride
CH2CHCl Ethene, chloro-
CH2CHF Ethene, fluoro-
CH3CH2NH2 Ethylamine
CH3CN Acetonitrile
CH3CHO Acetaldehyde
CH3CH2SH ethanethiol
C3H6 Cyclopropane
C2H4O Ethylene oxide
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-
C3H6O Propylene oxide
C(CH3)3NH2 2-Propanamine, 2-methyl-
C4H10O Ethanol, 1,1-dimethyl-
CF3COOH trifluoroacetic acid
C2F6 hexafluoroethane
C3F8 perfluoropropane
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
CF2CCl2 difluorodichloroethylene
ClCOClCO Oxalyl chloride
C10H8 naphthalene
C12H10 biphenyl
C9H8 Indene
C3H5Cl3 Propane, 1,2,3-trichloro-
C6H5NO2 Nitrobenzene
C6H5CH2CH3 Ethylbenzene
C6H5CN phenyl cyanide
C3H5ClO Oxirane, (chloromethyl)-
CH3CH2CH2CH3 Butane
CH2CHCH2CH3 1-Butene
CH2CHCHCH2 1,3-Butadiene
CHCCH2CH3 1-Butyne
CH2CHCHO Acrolein
C3H7SH 1-Propanethiol
C3H5Cl 1-Propene, 3-chloro-
CH2ClCH2Cl Ethane, 1,2-dichloro-
C3H3N acrylonitrile
C2H8N2 Ethylenediamine
C3H6O 2-Propen-1-ol
C2H6O2 1,2-Ethanediol
C2H2O2 Ethanedial
CH3CHNOH Acetaldoxime
C4H2O3 Maleic Anhydride
C6H5Br bromobenzene
C6H5CH3 toluene
C6H5Cl chlorobenzene
C6H10O cyclohexanone
C6H5OH phenol
C5H12 Pentane
CH2ClCH2CH2CH3 Butane, 1-chloro-
C3H2N2 Malononitrile
CH2CHOCHCH2 Vinyl ether
C4H5N Pyrrole
C4H8O Furan, tetrahydro-
C4H4O Furan
C4H8S Thiophene, tetrahydro-
C4H4S Thiophene
C6H14 Hexane
C5H9N Pentanenitrile
C4H4N2 Succinonitrile
C4H10O2 Ethane, 1,2-dimethoxy-
C6H12 Cyclohexane
C6H10 cyclohexene
C5H5N Pyridine
C5H8O 2H-Pyran, 3,4-dihydro-
C5H11N Piperidine
CH2CHCH3 Propene
CH2C(CH3)CH3 1-Propene, 2-methyl-
CH2C(CH3)OCH3 1-Propene, 2-methoxy-
C2F4 Tetrafluoroethylene
C5H8O Cyclopentanone
CH3CH2CHO Propanal
C4H9N Pyrrolidine
C2Cl4 Tetrachloroethylene
C4H8O2 Ethyl acetate
C5H8 Cyclopentene
C5H10O 2H-Pyran, tetrahydro-
C7H16 heptane
C2H2O4 Oxalic Acid
C2H5N Aziridine
CHClCHCl Ethene, 1,2-dichloro-, (Z)-
CHClCHCl Ethene, 1,2-dichloro-, (E)-
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
C4H4N2 Pyridazine
C4H4N2 1,3-Diazine
C4H4N2 Pyrazine
C2H5F fluoroethane
CF3CN Acetonitrile, trifluoro-
C2HF3 Trifluoroethylene
C6F6 hexafluorobenzene
C2H4S Thiirane
CH3CF3 Ethane, 1,1,1-trifluoro-
C4H6O2 2,3-Butanedione
C4H2 Diacetylene
C2N2 Cyanogen
F2CCCF2 tetrafluoroallene
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
C3O2 Carbon suboxide
C4H8O2 1,3-Dioxane
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
C5H6 1,3-Cyclopentadiene
C4H10O Methyl propyl ether
CH2CHOH ethenol
CH3COF Acetyl fluoride
CH2CHCHClCH3 1-Butene, 3-chloro-
C6H12 2,3-dimethyl-but-2-ene
C5H10O 2-Butanone, 3-methyl-
CH3CHCHCH3 2-Butene, (Z)-
CH2CCHCH3 1,2-Butadiene
C5H8 1,4-Pentadiene
CH2ClCHCHCH3 2-Butene, 1-chloro-
C6H8 1,3-Cyclohexadiene
C2H3Br vinyl bromide
HCCBr bromoacetylene
HCCCl Chloroacetylene
CH3CCl2CH3 Propane, 2,2-dichloro-
C5H8 1,2-Butadiene, 3-methyl-
C4H10O Propane, 2-methoxy-
C6H12 (E)-3-methylpent-2-ene
C5H6S Thiophene, 3-methyl-
CH3CHCHCH3 2-Butene, (E)-
C2H4F2 1,2-difluoroethane
CH3SCH2CH3 Ethane, (methylthio)-
C2H5NO3 Nitric acid, ethyl ester
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
C4F6 perfluorobutadiene
C2H3CCH 1-Buten-3-yne
C2F2 difluoroacetylene
C5H8 Ethenylcyclopropane
C6H8 Bicyclo[3.1.0]hex-2-ene
C3H7N Cyclopropylamine
C5H8O Methyl cyclopropyl ketone
C4H6 Cyclobutene
C6H8 Bicyclo[2.1.1]hex-2-ene
CH2CHCH2CH2Cl 1-Butene, 4-chloro-
C5H4O2 4-Cyclopentene-1,3-dione
HCCCN Cyanoacetylene
C4N2 2-Butynedinitrile
C5H8 Cyclobutane, methylene-
C4H6O Cyclobutanone
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-
C3H5 Allyl radical
C2H Ethynyl radical
CH3CH2O Ethoxy radical
C2H2ClF 1-chloro-1-fluoroethylene
C6H8 (Z)-hexa-1,3,5-triene
C2H3 vinyl
HCCF Fluoroacetylene
C3H4 cyclopropene
H2CCCCH2 Butatriene
C4H6 1-Methylcyclopropene
CHOCHCHCH3 2-Butenal
C5H7N Cyclobutanecarbonitrile
C3H4O Cyclopropanone
C5H6 Bicyclo[2.1.0]pent-2-ene
C4H5N Cyclopropanecarbonitrile
C4H5NO Isoxazole, 5-methyl-
C3H4O Methylketene
C4H6 Methylenecyclopropane
C5H6 Cyclopropylacetylene
CH3CHS Thioacetaldehyde
C2Cl2 dichloroacetylene
C2 Carbon diatomic
C3 carbon trimer
C4 Carbon tetramer
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile
C(CN)4 tetracyanomethane
C4H5NO 3-Methylisoxazole
C5H6 Propellane
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 264 0.172
PM3 801 0.179
PM6 715 0.272
composite G2 634 0.140
G3 767 0.230
G3B3 756 0.105
G3MP2 51 0.192
G4 709 0.102
CBS-Q 565 0.252
molecular mechanics DREIDING 17 0.029

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(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 759 0.102 778 0.113 772 0.097 781 0.100 1767 0.167 779 0.100 781 0.120 774 0.100 774 0.100 742 0.103 605 0.023 14 0.480 760 0.255 735 0.238 788 0.099 760 0.103 94 0.194 757 0.103 736 0.125 54 0.353 23 0.091 10 0.027 10 0.023 2 0.013 2 0.019 36 0.008
ROHF 6 0.035 17 0.039 17 0.039 16 0.037 18 0.034 17 0.035 17 0.034 17 0.036 10 0.041 6 0.037 3 0.036   7 0.047 1 0.017 17 0.034 17 0.037 6 0.032 9 0.043 9 0.044 6 0.032            
density functional LSDA 314 0.042 399 0.074 335 0.042 317 0.041 393 0.079 410 0.079 410 0.081 405 0.079 409 0.080 410 0.081 23 0.023 8 0.018 101 0.067 3 0.020 415 0.078 408 0.082 3 0.020 409 0.081 111 0.151 3 0.020   1 0.009 1 0.018 2 0.018 2 0.024  
BLYP 759 0.105 774 0.097 671 0.103 772 0.100 1396 0.191 783 0.098 769 0.101 668 0.105 753 0.100 723 0.102 25 0.016 8 0.013 165 0.140 5 0.015 755 0.099 769 0.128 3 0.004 569 0.037 78 0.082 3 0.004   1 0.003 1 0.006 2 0.006 2 0.004  
B1B95 772 0.096 683 0.110 782 0.104 782 0.111 779 0.113 782 0.113 787 0.114 772 0.113 770 0.114 750 0.116 25 0.020 8 0.015 165 0.141 5 0.011 782 0.112 782 0.116 6 0.036 733 0.120 448 0.129 6 0.036   2 0.009 2 0.014   1 0.018  
B3LYP 779 0.099 777 0.106 769 0.094 770 0.098 779 0.113 787 0.096 791 0.109 771 0.097 292 0.155 780 0.097 504 0.023 14 0.405 763 0.252 735 0.239 789 0.095 771 0.173 57 0.261 495 0.144 750 0.244 54 0.309 23 0.093 10 0.034 10 0.027 2 0.004 2 0.012 39 0.006
B3LYPultrafine 10 0.025 114 0.116 10 0.025 10 0.021 710 0.110 112 0.069 284 0.096 112 0.070 10 0.023 13 0.020 25 0.016 11 0.323 121 0.162 5 0.010 159 0.136 456 0.086 3 0.011 146 0.151 672 0.084 3 0.011   1 0.006 1 0.015 2 0.004 2 0.012  
B3PW91 313 0.150 770 0.094 759 0.094 766 0.097 744 0.108 759 0.107 666 0.105 759 0.097 278 0.158 716 0.100 25 0.017 8 0.012 165 0.140 5 0.010 759 0.097 747 0.113 3 0.013 568 0.034 138 0.062 3 0.013   1 0.008 1 0.016 2 0.009 2 0.015  
mPW1PW91 345 0.142 777 0.093 433 0.122 772 0.096 764 0.096 768 0.096 774 0.097 777 0.095 766 0.096 722 0.100 25 0.018 8 0.014 165 0.138 5 0.010 773 0.095 529 0.154 3 0.015 626 0.075 130 0.160 3 0.015   1 0.010 1 0.017 2 0.011 2 0.017  
M06-2X 166 0.124 166 0.123 811 0.230 166 0.130 722 0.253 166 0.132 166 0.134 166 0.132 166 0.133 246 0.112 25 0.018 8 0.013 165 0.136 5 0.009 166 0.132 245 0.114 3 0.014 139 0.149 208 0.125 3 0.014   1 0.010 1 0.018 2 0.008 2 0.015  
PBEPBE 325 0.147 762 0.105 311 0.143 304 0.149 758 0.112 765 0.096 774 0.110 768 0.096 774 0.095 733 0.103 543 0.022 14 0.377 165 0.135 735 0.240 745 0.097 756 0.098 6 0.041 161 0.140 269 0.201 6 0.041   1 0.001 1 0.007 2 0.004 2 0.007 39 0.011
PBEPBEultrafine 10 0.025 117 0.137 10 0.025 10 0.021 997 0.075 111 0.069 114 0.110 111 0.069 10 0.020 13 0.017 25 0.014 14 0.381 121 0.157 5 0.013 158 0.132 158 0.139 3 0.006 132 0.154 131 0.199 3 0.006   1 0.001 1 0.007 2 0.004 2 0.007  
PBE1PBE 165 0.125 148 0.126 165 0.121 165 0.131 726 0.253 165 0.132 165 0.136 165 0.133 165 0.133 163 0.136 25 0.018 8 0.013 165 0.153 5 0.010 165 0.132 165 0.138 3 0.014 152 0.144 128 0.159 3 0.014   1 0.009 1 0.016 2 0.011 2 0.016  
HSEh1PBE 166 0.124 736 0.256 166 0.121 166 0.130 738 0.251 166 0.132 766 0.266 166 0.132 166 0.132 164 0.135 25 0.018 8 0.013 165 0.136 5 0.010 166 0.130 736 0.259 3 0.014 153 0.173 129 0.158 3 0.014   1 0.009 1 0.017 2 0.011 2 0.016  
TPSSh 40 0.024 116 0.146 116 0.144 116 0.155 721 0.242 116 0.158 719 0.243 116 0.158 40 0.007 663 0.248 15 0.006   112 0.190 5 0.009 116 0.157 719 0.242 11 0.008 115 0.168 96 0.186 11 0.008   1 0.005 1 0.013 2 0.004 2 0.010  
wB97X-D 60 0.018 60 0.014 743 0.236 60 0.011 743 0.237 60 0.011 743 0.237 60 0.011 743 0.236 58 0.011 15 0.009   743 0.236 5 0.009 743 0.237 743 0.236 11 0.011 60 0.010 743 0.236 11 0.011       2 0.008 2 0.015  
B97D3 23 0.031 735 0.237 23 0.021 23 0.017 738 0.241 23 0.011 738 0.241 23 0.010 735 0.237 21 0.008 752 0.237   23 0.010 5 0.012 23 0.012 735 0.237 10 0.005 23 0.012 732 0.241 10 0.005       2 0.002 2 0.007  
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(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 319 0.157 788 0.109 765 0.096 770 0.100 1576 0.205 768 0.096 1556 0.078 1380 0.213 774 0.096 592 0.114 25 0.019 14 0.398 769 0.248 735 0.236 788 0.095 865 0.091 33 0.283 470 0.125 462 0.165 33 0.285 19 0.070 12 0.041 12 0.031 2 0.007 2 0.009 72 0.011
MP2=FULL 310 0.159 559 0.114 451 0.123 453 0.127 923 0.093 648 0.105 662 0.104 749 0.097 284 0.156 334 0.150 25 0.020 8 0.011 168 0.139 5 0.019 544 0.114 646 0.109 33 0.283 197 0.189 216 0.135 32 0.289 20 0.068 12 0.040 12 0.030 2 0.007 2 0.014 36 0.011
ROMP2 10 0.057 8 0.057 8 0.057 8 0.059 8 0.048 8 0.048 8 0.048 8 0.048 8 0.048 8 0.047 3 0.037   6 0.041 1 0.005 8 0.053 8 0.046   8 0.053 2 0.044           1 0.006  
MP3 10 0.029 10 0.028 10 0.028 10 0.024 701 0.103 10 0.023 718 0.241 10 0.022 10 0.023 10 0.025 25 0.018 8 0.011 121 0.164 5 0.016 121 0.173 121 0.171 3 0.011 10 0.022 10 0.025 1 0.006   1 0.003 1 0.011 2 0.006 2 0.009  
MP3=FULL   46 0.023 46 0.023 46 0.021 716 0.242 46 0.012 662 0.251 46 0.012 46 0.012 44 0.014 15 0.012   111 0.171 5 0.016 111 0.167 100 0.178   44 0.015 17 0.022     1 0.002 1 0.013 2 0.005 2 0.013  
MP4 29 0.037 211 0.059 21 0.029 44 0.023 276 0.079 10 0.022 10 0.022 17 0.025 144 0.050 21 0.018 21 0.018 8 0.010 120 0.116 1 0.027 120 0.068 100 0.136 3 0.008 90 0.079 68 0.172 3 0.007   1 0.010 1 0.003 1 0.015 1 0.001  
MP4=FULL 10 0.030 111 0.124 10 0.031 10 0.027 112 0.119 10 0.023 10 0.022 10 0.022 107 0.129 10 0.025 21 0.018 8 0.009 9 0.025 1 0.029 109 0.057 76 0.057 3 0.010 87 0.137 51 0.170 3 0.009   1 0.009 1 0.005 1 0.014 1 0.005  
B2PLYP 115 0.156 115 0.150 115 0.148 115 0.160 758 0.246 115 0.161 131 0.157 115 0.161 114 0.162 192 0.129 18 0.017 1 0.011 114 0.166 5 0.010 115 0.160 743 0.237 1 0.012 113 0.169 187 0.135 1 0.012   1 0.002 1 0.012 2 0.003 2 0.010  
B2PLYP=FULL 114 0.156 133 0.143 114 0.149 114 0.161 133 0.152 114 0.162 133 0.156 114 0.161 114 0.162 112 0.165 15 0.007   114 0.166 5 0.009 114 0.160 114 0.166   112 0.170 107 0.175     1 0.003 1 0.013 2 0.004 2 0.012  
B2PLYP=FULLultrafine 62 0.083 62 0.083 62 0.083 62 0.082 496 0.034 62 0.082 62 0.082 62 0.082 62 0.082 60 0.084 15 0.007   62 0.083 5 0.009 62 0.081 62 0.083   48 0.092 62 0.083         2 0.004 2 0.012  
Configuration interaction CID 17 0.027 346 0.140 302 0.147 304 0.158 613 0.150 21 0.023 18 0.022 280 0.163 22 0.017 21 0.021 25 0.021 8 0.014 9 0.027 5 0.013 17 0.016 15 0.023 3 0.016 10 0.020 10 0.027 1 0.011   1 0.003 1 0.017 2 0.003 2 0.015  
CISD 17 0.027 340 0.141 302 0.149 304 0.154 607 0.176 19 0.070 12 0.020 276 0.159 22 0.017 21 0.020 25 0.020 8 0.014 9 0.026 5 0.010 17 0.016 17 0.155 3 0.015 10 0.019 10 0.026 1 0.009   1 0.002 1 0.016 2 0.003 2 0.014  
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(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 61 0.038 703 0.107 391 0.131 416 0.133 649 0.106 400 0.133 349 0.144 493 0.124 419 0.089 269 0.112 25 0.015 8 0.010 166 0.142 5 0.010 383 0.151 273 0.118 3 0.009 123 0.164 150 0.152 1 0.001   1 0.006 1 0.008 2 0.007 2 0.008  
QCISD(T) 10 0.030 12 0.031 10 0.030 10 0.026 210 0.136 10 0.019 13 0.021 57 0.085 19 0.016 10 0.020 21 0.014 8 0.010 113 0.167 1 0.000 136 0.151 99 0.133 3 0.007 107 0.167 54 0.239 3 0.006   1 0.011 1 0.003 1 0.016 1 0.001  
QCISD(T)=FULL         77 0.082   83 0.080       11 0.005     1 0.002 83 0.063 40 0.076 5 0.032 54 0.078 22 0.100 5 0.032       1 0.015 1 0.005  
QCISD(TQ) 10 0.030 10 0.029 9 0.030 9 0.027 27 0.262 10 0.019 21 0.102 9 0.020 10 0.019 8 0.021 9 0.019 2 0.004 6 0.011 1 0.002 25 0.258 8 0.028 4 0.037 20 0.031 5 0.049 2 0.003            
QCISD(TQ)=FULL         8 0.162   6 0.040       1 0.001     1 0.000 10 0.144 4 0.036 3 0.040 8 0.041 3 0.041 2 0.049            
Coupled Cluster CCD 59 0.038 420 0.127 382 0.133 410 0.135 970 0.166 376 0.138 302 0.153 389 0.135 195 0.130 172 0.138 25 0.017 8 0.011 162 0.144 5 0.015 357 0.157 185 0.135 3 0.010 122 0.167 80 0.205 1 0.004   6 0.010 6 0.008 2 0.006 2 0.009  
CCSD 10 0.030 12 0.029 10 0.028 10 0.024 318 0.103 13 0.019 19 0.277 20 0.015 21 0.016 158 0.062 25 0.015 8 0.010 159 0.145 5 0.009 165 0.138 231 0.121 22 0.354 113 0.166 134 0.161 9 0.024   1 0.006 1 0.009 2 0.007 2 0.008  
CCSD=FULL 10 0.029 10 0.028 10 0.028 10 0.024 233 0.119 10 0.020 13 0.335 10 0.019 10 0.019 158 0.062 25 0.016 5 0.013 141 0.153 5 0.008 155 0.142 191 0.132 21 0.360 99 0.183 133 0.153 8 0.023   1 0.004 1 0.011 2 0.006 2 0.013  
CCSD(T) 10 0.030 20 0.327 10 0.030 10 0.026 291 0.158 78 0.081 34 0.015 60 0.060 38 0.014 30 0.014 23 0.014 8 0.010 117 0.167 1 0.001 136 0.064 91 0.141 19 0.293 114 0.161 54 0.170 15 0.029   12 0.043 11 0.033 1 0.016 1 0.001  
CCSD(T)=FULL 10 0.030 10 0.029 10 0.029 10 0.026 134 0.151 10 0.019 10 0.019 8 0.011 10 0.019 10 0.021 13 0.018 8 0.009 114 0.119 1 0.003 129 0.153 77 0.140 16 0.026 82 0.163 51 0.233 14 0.021   12 0.042 12 0.030 1 0.015 1 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(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ 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 2 0.013 2 0.019   36 0.008 781 0.131 768 0.131 788 0.130 775 0.130 788 0.129 788 0.129
ROHF         2 0.009 2 0.014 2 0.018 2 0.028 2 0.024 2 0.025
density functional LSDA 2 0.018 2 0.024     10 0.035 10 0.029 10 0.026 10 0.019 10 0.021 10 0.021
BLYP 2 0.006 2 0.004     10 0.044 10 0.036 10 0.035 10 0.026 10 0.031 10 0.031
B1B95   1 0.018     600 0.078 538 0.059 28 0.018 22 0.014 28 0.016 28 0.016
B3LYP 2 0.004 2 0.012   39 0.006 776 0.103 763 0.101 777 0.101 764 0.099 776 0.099 779 0.099
B3LYPultrafine 2 0.004 2 0.012     10 0.035 10 0.028 10 0.027 10 0.021 10 0.024 10 0.024
B3PW91 2 0.009 2 0.015     10 0.031 10 0.025 10 0.023 10 0.019 10 0.022 10 0.022
mPW1PW91 2 0.011 2 0.017     10 0.029 10 0.023 10 0.022 10 0.019 10 0.021 10 0.021
M06-2X 2 0.008 2 0.015     10 0.028 10 0.023 10 0.021 10 0.019 10 0.021 10 0.021
PBEPBE 2 0.004 2 0.007   39 0.011 10 0.038 10 0.030 10 0.028 10 0.021 10 0.026 10 0.026
PBEPBEultrafine 2 0.004 2 0.007     10 0.038 10 0.031 10 0.028 10 0.021 10 0.026 10 0.026
PBE1PBE 2 0.011 2 0.016     10 0.029 10 0.023 10 0.022 10 0.018 10 0.021 10 0.021
HSEh1PBE 2 0.011 2 0.016     10 0.029 10 0.023 10 0.022 10 0.018 10 0.021 10 0.021
TPSSh 2 0.004 2 0.010                
wB97X-D 2 0.008 2 0.015     60 0.029 59 0.022 60 0.019 59 0.012 60 0.016 60 0.016
B97D3 2 0.002 2 0.007                
Moller Plesset perturbation MP2 2 0.007 2 0.009   72 0.011 786 0.139 775 0.131 770 0.136 748 0.130 785 0.104 788 0.104
MP2=FULL 2 0.007 2 0.014   36 0.011 10 0.052 10 0.032 10 0.038 10 0.023 10 0.037 10 0.037
ROMP2   1 0.006     2 0.008 2 0.012 2 0.007 2 0.029 2 0.010 2 0.010
MP3 2 0.006 2 0.009     10 0.050 10 0.031 10 0.038 10 0.022 10 0.036 10 0.036
MP3=FULL 2 0.005 2 0.013                
MP4 1 0.015 1 0.001     10 0.055 10 0.035 10 0.042 10 0.024 10 0.039 10 0.039
MP4=FULL 1 0.014 1 0.005     10 0.055 10 0.035 10 0.042 10 0.024 10 0.039 10 0.039
B2PLYP 2 0.003 2 0.010     3 0.023 3 0.022 3 0.019 3 0.026 3 0.022 3 0.022
B2PLYP=FULL 2 0.004 2 0.012                
B2PLYP=FULLultrafine 2 0.004 2 0.012                
Configuration interaction CID 2 0.003 2 0.015     10 0.045 10 0.026 10 0.032 10 0.020 10 0.031 10 0.030
CISD 2 0.003 2 0.014     10 0.045 10 0.027 10 0.032 10 0.020 10 0.031 10 0.030
Quadratic configuration interaction QCISD 2 0.007 2 0.008     10 0.054 10 0.032 10 0.040 10 0.021 10 0.038 10 0.038
QCISD(T) 1 0.016 1 0.001     10 0.057 10 0.035 10 0.043 10 0.022 10 0.040 10 0.040
QCISD(T)=FULL 1 0.015 1 0.005                
QCISD(TQ)         10 0.057 10 0.036 10 0.043 10 0.022 10 0.041 10 0.040
Coupled Cluster CCD 2 0.006 2 0.009     10 0.053 10 0.032 10 0.039 10 0.022 10 0.037 10 0.037
CCSD 2 0.007 2 0.008     10 0.054 10 0.032 10 0.040 10 0.020 10 0.038 10 0.037
CCSD=FULL 2 0.006 2 0.013     10 0.054 10 0.032 10 0.040 10 0.020 10 0.037 10 0.037
CCSD(T) 1 0.016 1 0.001     10 0.057 10 0.035 10 0.042 10 0.022 10 0.040 10 0.040
CCSD(T)=FULL 1 0.015 1 0.005     10 0.057 10 0.035 10 0.042 10 0.022 10 0.040 10 0.040
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.