National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities
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IV.D.4. (XII.A.2.)

Comparison of experiment and theory for rOCa

Species with coordinate rOCa
Species Name
CaO Calcium monoxide
CaOH Calcium monohydroxide
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 PM3 2 0.053
PM6 2 0.076
composite G2 3 0.179
G3 1 0.000
G3B3 2 0.049
G3MP2 1 0.000
G4 2 0.040
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ cc-pCVTZ
hartree fock HF 3 0.761 3 0.376 3 0.198 3 0.336 3 0.183 3 0.178 3 0.181 3 0.018 3 0.019 3 0.091 2 0.006 2 0.272 1 0.010 1 0.008 1 0.013 1 0.014
density functional LSDA 1 0.288 2 0.264 2 0.205 1 0.284 1 0.184 2 0.184 2 0.202 1 0.028 2 0.028 2 0.110           1 0.046
BLYP 3 0.271 3 0.266 3 0.205 3 0.281 5 0.195 3 0.200 3 0.221 3 0.021 3 0.021 3 0.135 1 0.013 1 0.325 1 0.025 1 0.011   1 0.007
B1B95 1 0.317 1 0.217 2 0.218 2 0.303 2 0.195 2 0.197 1 0.217 2 0.009 2 0.009 2 0.126 1 0.026 1 0.296 1 0.010 1 0.028   1 0.033
B3LYP 2 0.320 1 0.287 3 0.188 3 0.261 3 0.180 3 0.180 3 0.203 3 0.005 3 0.004 3 0.117 1 0.010 2 0.246 1 0.004 1 0.011 1 0.016 1 0.017
B3LYPultrafine   1 0.287     1 0.211 1 0.211 1 0.231 1 0.005   1 0.140 1 0.010 1 0.307 1 0.004 1 0.011   1 0.017
B3PW91 3 0.264 3 0.231 3 0.183 3 0.253 3 0.170 3 0.170 3 0.192 3 0.011 3 0.011 3 0.105 1 0.026 1 0.297 1 0.009 1 0.026   1 0.032
mPW1PW91 3 0.265 3 0.226 3 0.179 3 0.249 3 0.166 3 0.166 3 0.188 3 0.014 3 0.013 3 0.101 1 0.028 1 0.294 1 0.011 1 0.029   1 0.035
M06-2X 1 0.335 1 0.281 3 0.183 1 0.300 2 0.156 1 0.203 1 0.220 1 0.009 1 0.009 1 0.130 2 0.018 1 0.298 1 0.007 1 0.024   1 0.030
PBEPBE 3 0.265 3 0.253 3 0.196 3 0.272 3 0.188 3 0.188 3 0.209 3 0.011 3 0.010 3 0.121 1 0.008 1 0.313 1 0.009 1 0.009   1 0.014
PBEPBEultrafine   1 0.298     2 0.221 1 0.221 1 0.238 1 0.008   1 0.146 1 0.008   1 0.009 1 0.009   1 0.014
PBE1PBE 1 0.315 1 0.215 1 0.215 1 0.296 2 0.151 1 0.197 1 0.217 1 0.012 1 0.012 1 0.124 1 0.028 1 0.294 1 0.010 1 0.029   1 0.035
HSEh1PBE 1 0.315 3 0.228 1 0.217 1 0.297 3 0.169 1 0.198 2 0.175 1 0.009 1 0.009 1 0.126 1 0.025 1 0.296 1 0.007 3 0.023   1 0.031
TPSSh 1 0.314 1 0.279 1 0.223 1 0.302 2 0.156 1 0.204 2 0.186 1 0.001 1 0.001 3 0.100 1 0.012 1 0.299 1 0.004 2 0.041 1 0.018 1 0.018
wB97X-D 1 0.313 1 0.266 3 0.178 1 0.290 3 0.162 1 0.193 3 0.192 1 0.017 3 0.034 1 0.121 1 0.028 3 0.267 3 0.148 3 0.034 1 0.033 1 0.034
B97D3 1 0.319 3 0.285 1 0.237 1 0.322 3 0.192 1 0.222 3 0.213 1 0.004 3 0.016 1 0.146 3 0.015 3 0.280 1 0.005 3 0.018 1 0.017 1 0.017
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ cc-pCVTZ
Moller Plesset perturbation MP2 3 0.392 3 0.160 3 0.173 3 0.194 4 0.179 3 0.188 3 0.260 5 0.090 3 0.071 3 0.237 1 0.018 2 0.234 1 0.115 1 0.101 1 0.100 1 0.088
MP2=FULL 3 0.373 3 0.146 3 0.166 3 0.194 3 0.188 3 0.188 3 0.260 3 0.070 3 0.071 3 0.237 1 0.015 1 0.249 1 0.065 1 0.027 1 0.007 1 0.001
MP3         1 0.352   2 0.267       1 0.019 1 0.368 1 0.036 1 0.035   1 0.024
MP3=FULL   1 0.218 1 0.327 1 0.300 2 0.267 1 0.351 2 0.259 1 0.001 1 0.001 1 0.093 1 0.021 1 0.356 1 0.005 1 0.015   1 0.033
MP4 3 0.282 3 0.177     3 0.125       3 0.242 3 0.210 1 0.407 1 0.243 1 0.402 1 0.399   1 0.403
MP4=FULL   1 0.183     1 0.135       1 0.296   1 0.407   1 0.405 1 0.403   1 0.404
B2PLYP 1 0.255 1 0.249 1 0.237 1 0.285 2 0.173 1 0.226 1 0.256 1 0.056   1 0.181 1 0.016 1 0.304 1 0.055 2 0.036   1 0.028
B2PLYP=FULL 1 0.253 1 0.247 1 0.234 1 0.285 1 0.226 1 0.226 1 0.256 1 0.056 1 0.056 1 0.181 1 0.016 1 0.300 1 0.043 1 0.019   1 0.007
B2PLYP=FULLultrafine 1 0.253 1 0.246 1 0.234 1 0.285 2 0.173 1 0.226 1 0.256 1 0.056 1 0.056 1 0.181 1 0.016 1 0.300 2 0.031 2 0.014   1 0.007
Configuration interaction CID   3 0.190 1 0.273 1 0.279 3 0.227     1 0.016 3 0.019 3 0.111 1 0.014   1 0.054 1 0.048   1 0.038
CISD   2 0.222 1 0.282 1 0.324 3 0.220     1 0.023 3 0.023 3 0.118 1 0.012   1 0.063 1 0.052   1 0.041
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ cc-pCVTZ
Quadratic configuration interaction QCISD 3 0.327 3 0.293   3 0.272 1 0.099 1 0.099 1 0.138 1 0.024 1 0.027 1 0.047   1 0.369        
QCISD(T)   3 0.461 1 0.105 3 0.122 1 0.100   1 0.140 1 0.022 1 0.025   1 0.137 1 0.380 1 0.126 1 0.043   1 0.037
QCISD(T)=FULL                     1 0.132     1 0.150 1 0.110 1 0.125
Coupled Cluster CCD 3 0.475 3 0.178 1 0.279 3 0.232 3 0.253 3 0.253 3 0.302 3 0.027 3 0.028 3 0.139 1 0.003 1 0.337 1 0.064 1 0.060   1 0.050
CCSD   1 0.109 1 0.099 1 0.126 3 0.238 1 0.284 1 0.137 1 0.023 1 0.026 1 0.046 1 0.010 1 0.372 1 0.078 1 0.069 1 0.066 1 0.057
CCSD=FULL         1 0.283         1 0.156 1 0.007 1 0.352 1 0.049 1 0.018 1 0.004 1 0.006
CCSD(T)     3 0.166 3 0.324 3 0.141 1 0.157 3 0.141 3 0.159 3 0.160 3 0.132 2 0.037 1 0.371 1 0.146 1 0.105 1 0.096 1 0.089
CCSD(T)=FULL         1 0.157           1 0.033 1 0.341 1 0.210 1 0.059 1 0.018 1 0.019
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ cc-pCVTZ
rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 3 0.176   3 0.179   3 0.310 3 0.026     3 0.031
density functional BLYP                 1 0.025
B1B95 2 0.176               1 0.016
B3LYP 3 0.151   3 0.157   3 0.250 3 0.012     3 0.029
B3LYPultrafine                 1 0.002
B3PW91                 1 0.015
mPW1PW91                 1 0.018
M06-2X                 1 0.011
PBEPBE                 3 0.030
PBEPBEultrafine                 1 0.005
PBE1PBE                 1 0.018
HSEh1PBE                 1 0.014
TPSSh                 1 0.002
wB97X-D 1 0.172   1 0.180   1 0.277 1 0.007     1 0.017
B97D3                 1 0.001
Moller Plesset perturbation MP2 3 0.121   3 0.127   3 0.204 3 0.098     3 0.130
MP2=FULL                 1 0.042
MP3                 1 0.043
MP3=FULL                 1 0.004
MP4                 1 0.400
MP4=FULL                 1 0.404
B2PLYP                 1 0.051
B2PLYP=FULL                 1 0.035
B2PLYP=FULLultrafine                 1 0.035
Configuration interaction CID                 1 0.056
CISD                 1 0.061
Quadratic configuration interaction QCISD(T)                 1 0.060
QCISD(T)=FULL                 1 0.166
Coupled Cluster CCD                 1 0.069
CCSD                 1 0.078
CCSD=FULL                 1 0.033
CCSD(T)                 1 0.122
CCSD(T)=FULL                 1 0.094
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.