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Comparison of experiment and theory for rCO

Species with coordinate rCO
Species Name
H2CO Formaldehyde
H2NCH2COOH Glycine
CH3CH(NH2)COOH Alanine
NH2CONH2 Urea
C3H8O2 Propylene glycol
C4H10O Ethoxy ethane
CH3CONH2 Acetamide
CH3CH2OH Ethanol
HCOOH Formic acid
CH3COOH Acetic acid
C4H4N2O2 Uracil
CH3OH Methyl alcohol
CH3COCH3 Acetone
C3H7NO dimethylformamide
CH3CHO Acetaldehyde
CHONH2 formamide
HNCO Isocyanic acid
C2H4O Ethylene oxide
CH3COCl Acetyl Chloride
CCl2O Phosgene
C3H6O Propylene oxide
C4H10O Ethanol, 1,1-dimethyl-
CF3COOH trifluoroacetic acid
CHOCH(CH3)CH3 Propanal, 2-methyl-
CH3COCH2CH3 2-Butanone
HOCH2COOH Hydroxyacetic acid
ClCOClCO Oxalyl chloride
C6H5OCH3 Anisole
C3H5ClO Oxirane, (chloromethyl)-
CH2CHCHO Acrolein
C3H6O 2-Propen-1-ol
C2H6O2 1,2-Ethanediol
C2H2O2 Ethanedial
CH3OCHO methyl formate
C4H2O3 Maleic Anhydride
C6H10O cyclohexanone
C6H5OH phenol
C3H8O2 Methane, dimethoxy-
CH2CHOCHCH2 Vinyl ether
C4H8O Furan, tetrahydro-
C4H4O Furan
C4H10O2 Ethane, 1,2-dimethoxy-
C5H8O 2H-Pyran, 3,4-dihydro-
C3H6O3 1,3,5-Trioxane
CH3OCH3 Dimethyl ether
CH2C(CH3)OCH3 1-Propene, 2-methoxy-
C5H8O Cyclopentanone
CH3CH2CHO Propanal
HCONHCH3 N-methylformamide
CO2 Carbon dioxide
C4H8O2 Ethyl acetate
C5H10O 2H-Pyran, tetrahydro-
C2H2O4 Oxalic Acid
CH2O2 Dioxirane
C3H3NO Isoxazole
C3H3NO Oxazole
CF2O Carbonic difluoride
CF3OF Trifluoromethylhypofluorite
C4H6O2 2,3-Butanedione
CH2CO Ketene
OCS Carbonyl sulfide
C4H8O2 1,3-Dioxolane, 2-methyl-
C3H6O Oxetane
C3H8O2 1,3-Propanediol
C3O2 Carbon suboxide
C4H8O2 1,3-Dioxane
CH3OC2H5 Ethane, methoxy-
CH3CH(CH3)ONO Isopropyl nitrite
C4H10O Methyl propyl ether
CH2CHOH ethenol
CH3COF Acetyl fluoride
C5H10O 2-Butanone, 3-methyl-
CH3OCl methyl hypochlorite
C4H10O Propane, 2-methoxy-
CH3NO3 Methyl nitrate
CH3ONO Methyl nitrite
C2H5NO3 Nitric acid, ethyl ester
C5H12O Butane, 1-methoxy-
CO Carbon monoxide
C3H6O2 1,3-Dioxolane
C5H8O Methyl cyclopropyl ketone
C5H4O2 4-Cyclopentene-1,3-dione
C4H6O Cyclobutanone
HFCO formyl fluoride
OCSe Carbonyl selenide
C4H6O Furan, 2,5-dihydro-
FCO Carbonyl fluoride
CH3O Methoxy radical
CH3CH2O Ethoxy radical
HOCO Hydrocarboxyl radical
HCO Formyl radical
CHOCHCHCH3 2-Butenal
C3H4O Cyclopropanone
C4H5NO Isoxazole, 5-methyl-
C3H4O Methylketene
BH3CO Borane carbonyl
Fe(CO)5 Iron pentacarbonyl
C2H4O4 Formic acid dimer
C4H5NO 3-Methylisoxazole
H2COO dioxymethyl
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 78 0.042
PM3 183 0.028
PM6 168 0.151
composite G2 156 0.042
G3 166 0.272
G3B3 170 0.026
G3MP2 7 0.023
G4 165 0.027
CBS-Q 141 0.296
molecular mechanics DREIDING 3 0.016

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 181 0.039 181 0.030 181 0.030 180 0.028 420 0.046 182 0.034 175 0.033 187 0.036 179 0.036 181 0.037 114 0.031 6 0.026 186 0.137 188 0.068 182 0.034 177 0.037 55 0.032 174 0.033 163 0.037 35 0.033 3 0.029 3 0.023 3 0.027 3 0.020 3 0.025 12 0.023
ROHF 2 0.063 11 0.048 11 0.048 9 0.047 13 0.032 12 0.033 12 0.032 12 0.036 9 0.035 2 0.031     5 0.040   12 0.034 12 0.036 8 0.036 8 0.033 8 0.035 8 0.036   1 0.019 1 0.025      
density functional LSDA 61 0.056 89 0.042 64 0.028 62 0.029 83 0.038 88 0.037 87 0.037 82 0.038 88 0.037 87 0.038 5 0.007 4 0.005 26 0.019   88 0.037 84 0.038 6 0.007 76 0.041 37 0.054 6 0.007   1 0.008 1 0.001 3 0.008 3 0.000  
BLYP 178 0.081 183 0.055 156 0.055 176 0.055 345 0.050 177 0.032 176 0.033 153 0.031 174 0.031 177 0.029 5 0.008 4 0.009 46 0.050   176 0.031 177 0.030 4 0.008 114 0.022 21 0.011 4 0.009   1 0.018 1 0.009 3 0.018 3 0.011  
B1B95 173 0.055 167 0.036 176 0.036 176 0.034 178 0.027 176 0.027 176 0.026 176 0.027 176 0.027 172 0.028 5 0.014 4 0.009 46 0.046   176 0.027 176 0.028 8 0.012 161 0.027 127 0.108 8 0.012   3 0.007 3 0.009 3 0.001 2 0.006  
B3LYP 186 0.063 180 0.042 181 0.042 181 0.040 190 0.026 182 0.026 183 0.026 192 0.025 93 0.035 182 0.026 96 0.011 6 0.004 184 0.136 187 0.065 178 0.026 175 0.026 36 0.018 123 0.030 175 0.062 33 0.019 3 0.005 3 0.005 3 0.002 3 0.005 3 0.002 12 0.005
B3LYPultrafine 4 0.059 31 0.062 4 0.022 4 0.027 173 0.027 31 0.056 63 0.040 31 0.055 4 0.003 4 0.003 5 0.010 4 0.004 33 0.053   41 0.049 99 0.032 4 0.005 38 0.050 157 0.027 4 0.005   1 0.005 1 0.003 3 0.005 3 0.002  
B3PW91 88 0.069 180 0.040 180 0.040 180 0.037 179 0.026 181 0.026 159 0.027 181 0.026 88 0.035 176 0.027 5 0.010 4 0.006 46 0.046   181 0.026 181 0.026 4 0.006 114 0.011 56 0.014 4 0.006   1 0.005 1 0.003 3 0.004 3 0.003  
mPW1PW91 91 0.064 176 0.037 98 0.041 177 0.035 179 0.028 177 0.027 177 0.026 177 0.027 174 0.027 176 0.028 5 0.013 4 0.008 46 0.047   175 0.027 130 0.031 4 0.008 141 0.028 40 0.049 4 0.008   1 0.002 1 0.005 3 0.002 3 0.005  
M06-2X 48 0.067 48 0.052 213 0.066 48 0.049 167 0.140 48 0.046 48 0.046 48 0.047 48 0.047 83 0.038 5 0.017 4 0.009 46 0.047   48 0.046 82 0.037 4 0.009 40 0.050 71 0.039 4 0.009   1 0.001 1 0.007 3 0.001 3 0.007  
PBEPBE 93 0.081 180 0.049 86 0.054 82 0.053 181 0.028 176 0.029 177 0.029 177 0.027 174 0.027 175 0.040 100 0.013 6 0.006 46 0.048 195 0.065 173 0.029 177 0.027 8 0.009 47 0.049 85 0.036 8 0.009 1 0.009 1 0.017 1 0.009 3 0.017 3 0.010 12 0.011
PBEPBEultrafine 4 0.071 31 0.068 4 0.034 4 0.038 202 0.026 31 0.057 38 0.052 31 0.056 4 0.009 4 0.012 5 0.007 4 0.007 33 0.054   41 0.051 41 0.049 4 0.007 38 0.052 35 0.053 4 0.007   1 0.017 1 0.009 3 0.016 3 0.010  
PBE1PBE 45 0.069 43 0.050 45 0.049 45 0.048 162 0.143 45 0.046 45 0.046 45 0.046 45 0.046 45 0.047 5 0.012 4 0.007 45 0.046   45 0.046 45 0.046 4 0.008 38 0.049 35 0.051 4 0.007   1 0.003 1 0.004 3 0.002 3 0.004  
HSEh1PBE 48 0.071 167 0.152 48 0.051 48 0.050 167 0.141 48 0.046 173 0.163 48 0.046 48 0.046 48 0.047 5 0.012 4 0.007 46 0.046   48 0.046 167 0.151 4 0.008 40 0.049 37 0.051 4 0.008   1 0.003 1 0.005 3 0.002 3 0.005  
TPSSh 12 0.063 31 0.065 31 0.066 31 0.063 173 0.064 31 0.057 183 0.062 31 0.055 12 0.006 154 0.063 2 0.009   30 0.057   31 0.056 183 0.061 6 0.009 30 0.056 29 0.057 2 0.008   1 0.009 1 0.001 3 0.009 3 0.002  
wB97X-D 16 0.052 16 0.020 187 0.068 16 0.018 186 0.065 16 0.010 186 0.065 16 0.012 187 0.065 16 0.012 2 0.021   186 0.065   186 0.065 187 0.064 8 0.014 16 0.009 187 0.064 8 0.014   1 0.003 1 0.005 3 0.002 3 0.005  
B97D3 8 0.078 182 0.074 8 0.036 8 0.037 182 0.066 8 0.024 182 0.067 8 0.006 182 0.066 8 0.009 197 0.063   8 0.006   8 0.023 182 0.065 6 0.006 8 0.012 179 0.066 6 0.006   1 0.014 1 0.006 3 0.014 3 0.006  
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 93 0.069 182 0.052 179 0.053 181 0.056 393 0.103 181 0.026 356 0.022 324 0.105 174 0.026 172 0.056 5 0.006 6 0.005 188 0.132 195 0.063 181 0.026 212 0.025 21 0.014 122 0.032 128 0.109 20 0.012 3 0.007 10 0.014 10 0.007 3 0.019 3 0.009 24 0.012
MP2=FULL 86 0.069 130 0.052 93 0.054 93 0.057 253 0.052 154 0.028 158 0.028 183 0.025 88 0.034 118 0.067 5 0.004 4 0.003 55 0.042   130 0.029 162 0.062 21 0.015 67 0.040 86 0.078 15 0.017 3 0.004 10 0.014 10 0.005 3 0.018 3 0.005 12 0.011
ROMP2 8 0.100 8 0.063 8 0.063 8 0.063 8 0.038 8 0.038 8 0.038 8 0.032 8 0.032 8 0.032     5 0.039   8 0.036 8 0.031 2 0.013 8 0.037 3 0.014 2 0.013   1 0.018 1 0.009      
MP3 4 0.051 4 0.020 4 0.020 4 0.026 163 0.026 4 0.004 173 0.062 4 0.007 4 0.007 4 0.007 5 0.018 4 0.010 29 0.057   29 0.058 29 0.057 4 0.011 4 0.004 4 0.007 4 0.011   1 0.001 1 0.008 3 0.003 3 0.007  
MP3=FULL   12 0.017 12 0.019 12 0.026 169 0.063 12 0.009 163 0.064 12 0.014 12 0.014 12 0.017 2 0.028   26 0.060   26 0.061 25 0.061   6 0.010 6 0.020     1 0.001 1 0.009 3 0.002 3 0.011  
MP4 5 0.089 64 0.064 5 0.051 7 0.054 94 0.129 4 0.025 4 0.026 8 0.013 52 0.046 5 0.012 5 0.015 4 0.011 34 0.054   36 0.054 51 0.045 4 0.010 25 0.066 17 0.012 4 0.011   1 0.026 1 0.016 3 0.026 3 0.016  
MP4=FULL 4 0.096 33 0.073 4 0.052 4 0.059 32 0.057 4 0.024 4 0.025 4 0.014 33 0.055 4 0.010 5 0.013 4 0.009 4 0.014   35 0.055 27 0.010 4 0.008 24 0.019 16 0.010 4 0.008   1 0.025 1 0.015 3 0.025 3 0.011  
B2PLYP 35 0.081 35 0.060 35 0.061 35 0.061 187 0.134 35 0.052 38 0.050 35 0.052 36 0.051 70 0.038 4 0.004 3 0.001 35 0.051   35 0.052 189 0.060 3 0.000 32 0.054 65 0.039 3 0.001   1 0.010 1 0.002 3 0.011 3 0.003  
B2PLYP=FULL 33 0.082 38 0.057 33 0.062 33 0.062 38 0.050 33 0.053 38 0.050 33 0.053 33 0.053 33 0.053 2 0.006   33 0.053   33 0.054 33 0.052   30 0.056 29 0.056     1 0.010 1 0.002 3 0.010 3 0.002  
B2PLYP=FULLultrafine 16 0.057 16 0.025 16 0.026 16 0.032 110 0.010 16 0.009 16 0.009 16 0.005 16 0.005 16 0.007 2 0.006   16 0.005   16 0.016 16 0.006   16 0.008 16 0.006     1 0.010 1 0.002 3 0.010 3 0.002  
Configuration interaction CID 4 0.050 79 0.045 77 0.046 77 0.045 145 0.034 4 0.003 4 0.003 82 0.039 6 0.013 5 0.014 5 0.026 4 0.014 4 0.010   4 0.004 4 0.012 4 0.015 4 0.002 4 0.011 4 0.015   1 0.000 1 0.009 3 0.003 3 0.011  
CISD 6 0.046 80 0.047 77 0.047 77 0.047 145 0.029 5 0.011 4 0.004 77 0.039 6 0.011 5 0.013 5 0.025 4 0.012 4 0.009   4 0.003 4 0.010 4 0.014 4 0.003 4 0.010 4 0.013   1 0.003 1 0.007 3 0.003 3 0.010  
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 16 0.062 167 0.051 77 0.057 82 0.058 165 0.028 83 0.037 96 0.035 114 0.031 108 0.032 95 0.035 5 0.006 4 0.003 41 0.050   94 0.035 98 0.034 4 0.004 37 0.054 60 0.042 4 0.003 1 0.005 1 0.012 1 0.002 3 0.012 3 0.002  
QCISD(T) 5 0.069 5 0.038 5 0.038 5 0.044 70 0.043 5 0.018 8 0.016 19 0.009 9 0.005 5 0.007 6 0.004 5 0.004 37 0.053   51 0.048 38 0.017 5 0.003 33 0.023 23 0.020 5 0.003   1 0.016 1 0.007 3 0.017 3 0.007  
QCISD(T)=FULL         23 0.065   22 0.066       2 0.003       23 0.066 17 0.006 5 0.007 12 0.013 6 0.005 4 0.007   1 0.016 1 0.005 3 0.016 3 0.003  
QCISD(TQ) 4 0.062 4 0.034 4 0.034 4 0.040 8 0.011 4 0.014 8 0.012 4 0.004 4 0.004 4 0.004 4 0.002 4 0.002 4 0.004   8 0.009 7 0.005 5 0.005 7 0.012 5 0.005 1 0.001       1 0.016 1 0.005  
QCISD(TQ)=FULL         5 0.008   4 0.010       1 0.000       5 0.007 3 0.008 1 0.001 3 0.010 1 0.001 1 0.001       1 0.015 1 0.001  
Coupled Cluster CCD 16 0.059 85 0.050 79 0.051 83 0.052 222 0.124 80 0.036 81 0.036 85 0.036 59 0.042 62 0.041 5 0.017 4 0.007 42 0.049   91 0.034 55 0.043 4 0.008 38 0.052 31 0.056 4 0.008   3 0.003 3 0.005 3 0.007 3 0.004  
CCSD 4 0.059 4 0.029 4 0.029 4 0.036 123 0.112 4 0.010 7 0.009 8 0.418 9 0.006 59 0.014 5 0.012 4 0.004 40 0.049   46 0.048 80 0.037 11 0.012 34 0.008 55 0.014 6 0.009   1 0.009 1 0.001 3 0.009 3 0.002  
CCSD=FULL 4 0.059 4 0.029 4 0.029 4 0.036 68 0.012 4 0.009 4 0.010 4 0.002 4 0.002 54 0.015 5 0.014 4 0.007 36 0.051   36 0.052 70 0.038 11 0.014 32 0.055 58 0.016 6 0.011   1 0.008 1 0.003 3 0.009 3 0.006  
CCSD(T) 4 0.068 6 0.035 4 0.037 4 0.043 79 0.241 31 0.013 16 0.015 21 0.011 14 0.007 9 0.011 9 0.003 7 0.003 33 0.016   49 0.048 44 0.016 14 0.021 40 0.020 26 0.018 11 0.023 1 0.002 10 0.012 8 0.005 3 0.016 2 0.005  
CCSD(T)=FULL 4 0.068 4 0.037 4 0.037 4 0.043 46 0.058 4 0.015 4 0.016 4 0.005 4 0.005 4 0.003 5 0.002 4 0.001 36 0.053   41 0.052 29 0.017 14 0.021 30 0.021 19 0.018 12 0.022   10 0.012 10 0.003 3 0.015 3 0.002  
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 3 0.020 3 0.025   12 0.023 182 0.033 175 0.030 182 0.032 175 0.030 180 0.030 181 0.030
density functional LSDA 3 0.008 3 0.000     4 0.053 4 0.030 4 0.049 4 0.022 4 0.035 4 0.035
BLYP 3 0.018 3 0.011     4 0.057 4 0.033 4 0.054 4 0.025 4 0.049 4 0.049
B1B95 3 0.001 2 0.006     109 0.038 99 0.014 5 0.032 5 0.007 5 0.027 5 0.027
B3LYP 3 0.005 3 0.002   12 0.005 182 0.055 175 0.032 181 0.052 175 0.030 180 0.046 182 0.046
B3LYPultrafine 3 0.005 3 0.002     4 0.044 4 0.021 4 0.041 4 0.013 4 0.034 4 0.035
B3PW91 3 0.004 3 0.003     4 0.041 4 0.018 4 0.037 4 0.011 4 0.032 4 0.032
mPW1PW91 3 0.002 3 0.005     4 0.038 4 0.016 4 0.034 4 0.008 4 0.029 4 0.029
M06-2X 3 0.001 3 0.007     4 0.031 4 0.011 4 0.026 4 0.002 4 0.027 4 0.027
PBEPBE 3 0.017 3 0.010   12 0.011 4 0.054 4 0.030 4 0.050 4 0.022 4 0.045 4 0.046
PBEPBEultrafine 3 0.016 3 0.010     4 0.054 4 0.030 4 0.050 4 0.022 4 0.045 4 0.046
PBE1PBE 3 0.002 3 0.004     4 0.038 4 0.016 4 0.035 4 0.009 4 0.030 4 0.030
HSEh1PBE 3 0.002 3 0.005     4 0.039 4 0.017 4 0.035 4 0.009 4 0.030 4 0.030
TPSSh 3 0.009 3 0.002                
wB97X-D 3 0.002 3 0.005     16 0.035 16 0.011 16 0.029 16 0.007 16 0.027 16 0.027
B97D3 3 0.014 3 0.006                
Moller Plesset perturbation MP2 3 0.019 3 0.009   24 0.012 187 0.074 174 0.034 185 0.070 173 0.032 186 0.066 187 0.066
MP2=FULL 3 0.018 3 0.005   12 0.011 4 0.068 4 0.033 4 0.061 4 0.025 4 0.057 4 0.057
MP3 3 0.003 3 0.007     4 0.047 4 0.019 4 0.039 4 0.010 4 0.035 4 0.034
MP3=FULL 3 0.002 3 0.011                
MP4 3 0.026 3 0.016     4 0.080 4 0.038 4 0.075 4 0.031 4 0.069 4 0.069
MP4=FULL 3 0.025 3 0.011     4 0.080 4 0.038 4 0.075 4 0.031 4 0.069 4 0.069
B2PLYP 3 0.011 3 0.003     3 0.052 3 0.026 3 0.049 3 0.018 3 0.043 3 0.043
B2PLYP=FULL 3 0.010 3 0.002                
B2PLYP=FULLultrafine 3 0.010 3 0.002                
Configuration interaction CID 3 0.003 3 0.011     4 0.045 4 0.015 4 0.038 4 0.007 4 0.034 4 0.034
CISD 3 0.003 3 0.010     4 0.049 4 0.017 4 0.042 4 0.009 4 0.037 4 0.037
Quadratic configuration interaction QCISD 3 0.012 3 0.002     4 0.061 4 0.027 4 0.054 4 0.019 4 0.049 4 0.049
QCISD(T) 3 0.017 3 0.007     5 0.065 5 0.032 5 0.058 5 0.024 5 0.053 5 0.053
QCISD(T)=FULL 3 0.016 3 0.003                
QCISD(TQ) 1 0.016 1 0.005     4 0.061 4 0.029 4 0.054 4 0.021 4 0.049 4 0.048
QCISD(TQ)=FULL 1 0.015 1 0.001                
Coupled Cluster CCD 3 0.007 3 0.004     4 0.053 4 0.022 4 0.046 4 0.013 4 0.041 4 0.041
CCSD 3 0.009 3 0.002     4 0.057 4 0.025 4 0.050 4 0.016 4 0.045 4 0.045
CCSD=FULL 3 0.009 3 0.006     4 0.057 4 0.025 4 0.050 4 0.016 4 0.045 4 0.045
CCSD(T) 3 0.016 2 0.005     4 0.064 4 0.030 4 0.057 4 0.023 4 0.052 4 0.052
CCSD(T)=FULL 3 0.015 3 0.002     4 0.064 4 0.030 4 0.057 4 0.023 4 0.052 4 0.052
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.