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Comparison of experiment and theory for rOCl

Species with coordinate rOCl
Species Name
CH3OCl methyl hypochlorite
HClO4 perchloric acid
ClOOCl Dichlorine dioxide
ClOF3 Chlorine trifluoride oxide
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 1 0.253
PM3 1 0.021
PM6 8 0.117
composite G2 8 0.022
G3 6 0.020
G3B3 8 0.031
G4 8 0.018
CBS-Q 6 0.020

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 6 0.826 7 0.568 6 0.027 5 0.616 12 0.088 6 0.020 8 0.022 6 0.021 6 0.021 6 0.038 12 0.088 6 0.019 8 0.037 5 0.025 7 0.038 4 0.049 4 0.021 4 0.049
ROHF   1 0.091 1 0.022 1 0.101 1 0.007 1 0.006 1 0.008 1 0.005 1 0.005     1 0.005 1 0.027          
density functional LSDA 6 0.343 6 0.055 6 0.055 6 0.251 6 0.047 6 0.047 6 0.048 6 0.046 6 0.046 5 0.017 5 0.056 6 0.060 6 0.024 5 0.067 5 0.026 4 0.010 4 0.056 4 0.011
SVWN   9 0.202     9 0.120 5 0.048 9 0.111 5 0.045 5 0.045 5 0.017 7 0.155 5 0.062 5 0.025 5 0.067 5 0.026 4 0.010 4 0.056 4 0.011
BLYP 6 0.415 6 0.282 6 0.111 6 0.316 13 0.089 6 0.100 6 0.106 6 0.106 6 0.106 6 0.066 5 0.115 6 0.115 6 0.076 1 0.085 1 0.049 4 0.055 4 0.113 4 0.056
B1B95 6 0.355 6 0.044 6 0.044 6 0.251 6 0.034 6 0.034 6 0.034 6 0.031 6 0.031 6 0.010 5 0.040 6 0.046 6 0.013 5 0.051 5 0.014 4 0.013 4 0.041 4 0.012
B3LYP 6 0.377 8 0.222 6 0.067 6 0.274 8 0.072 6 0.057 8 0.070 6 0.057 6 0.057 8 0.042 12 0.113 6 0.071 8 0.042 5 0.077 8 0.039 4 0.015 4 0.067 4 0.015
B3LYPultrafine   1 0.224     6 0.058 1 0.047 1 0.043 1 0.036     1 0.046 1 0.056 1 0.021 1 0.056 8 0.017      
B3PW91 6 0.362 6 0.221 6 0.055 6 0.260 6 0.045 6 0.045 6 0.046 6 0.043 6 0.043 6 0.016 5 0.052 6 0.058 6 0.022 1 0.048 1 0.015 4 0.009 4 0.054 4 0.009
mPW1PW91 6 0.356 6 0.212 6 0.048 6 0.251 6 0.038 6 0.037 6 0.038 6 0.035 6 0.035 6 0.011 5 0.044 6 0.049 6 0.015 5 0.055 5 0.017 4 0.011 4 0.045 4 0.010
M06-2X 6 0.357 6 0.196 13 0.059 6 0.234 10 0.100 6 0.029 6 0.029 6 0.025 6 0.025 6 0.011 5 0.035 6 0.039 6 0.013 5 0.046 5 0.014 4 0.015 4 0.036 4 0.015
PBEPBE 6 0.389 6 0.255 6 0.086 6 0.292 6 0.076 6 0.076 6 0.079 6 0.078 6 0.079 6 0.045 5 0.087 6 0.090 6 0.053 5 0.097 5 0.055 4 0.033 4 0.086 4 0.034
PBEPBEultrafine   1 0.238     1 0.063 1 0.063 1 0.060 1 0.054     1 0.064 1 0.073 1 0.039 1 0.072 1 0.039      
PBE1PBE 5 0.381 5 0.040 5 0.040 5 0.264 11 0.107 5 0.037 5 0.037 5 0.032 5 0.032 5 0.011 5 0.043 5 0.048 5 0.015 5 0.054 5 0.016 4 0.011 4 0.043 4 0.011
HSEh1PBE 6 0.355 10 0.195 6 0.048 6 0.252 10 0.103 6 0.037 10 0.103 6 0.035 6 0.035 6 0.011 5 0.045 6 0.049 10 0.099 5 0.055 5 0.017 4 0.011 4 0.045 4 0.010
TPSSh 1 0.364 1 0.228 1 0.067 1 0.247 8 0.071 1 0.050 8 0.071 1 0.040 1 0.040 8 0.067 1 0.050 1 0.059 8 0.068 1 0.059 1 0.025      
wB97X-D 1 0.368 1 0.205 8 0.072 1 0.228 8 0.068 1 0.033 8 0.068 1 0.021 8 0.068 1 0.009 8 0.068 8 0.069 8 0.067 1 0.041 8 0.068      
B97D3   7 0.095     7 0.075       7 0.075           7 0.074      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 1 0.122 8 0.192 6 0.057 6 0.238 15 0.058 6 0.042 8 0.044 13 0.057 6 0.035 6 0.014 12 0.099 6 0.054 8 0.016 5 0.065 7 0.018 4 0.008 4 0.050 4 0.008
MP2=FULL 1 0.122 6 0.198 6 0.056 6 0.238 8 0.040 6 0.040 8 0.042 6 0.034 6 0.034 6 0.011 5 0.045 6 0.052 8 0.013 5 0.062 9 0.035 4 0.009 4 0.050 4 0.008
MP3         6 0.033   8 0.066       1 0.023 1 0.033 1 0.001          
MP3=FULL   1 0.217 1 0.042 1 0.239 8 0.066 1 0.027 8 0.067 1 0.009 1 0.009 1 0.003 1 0.023 1 0.032 1 0.002 1 0.035        
MP4   1 0.197     6 0.059       6 0.056   1 0.050 1 0.058 5 0.030 1 0.061   4 0.015   4 0.016
MP4=FULL         1 0.046       1 0.037     1 0.056 1 0.021 1 0.059        
B2PLYP 1 0.344 1 0.211 1 0.061 1 0.227 5 0.144 1 0.046 1 0.044 1 0.035 1 0.035 1 0.019 1 0.046 1 0.055 3 0.108 1 0.057 1 0.021      
B2PLYP=FULL 1 0.344 1 0.211 1 0.061 1 0.227 1 0.046 1 0.046 1 0.044 1 0.035 1 0.035 1 0.019 1 0.046 1 0.055 1 0.020 1 0.056 1 0.020      
B2PLYP=FULLultrafine 1 0.344 1 0.211 1 0.061 1 0.227 1 0.046 1 0.046 1 0.044 1 0.035 1 0.035 1 0.019 1 0.046 1 0.055 1 0.020 1 0.056 1 0.020      
Configuration interaction CID   6 0.219 6 0.036 6 0.283 6 0.020     6 0.014                    
CISD   6 0.222 6 0.039 6 0.281 6 0.021     6 0.015                    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   5 0.280 6 0.064 1 0.202 6 0.046 6 0.046 6 0.048 6 0.037 6 0.037 6 0.015 5 0.048 6 0.058 6 0.016 5 0.067 5 0.017 4 0.014 4 0.050 4 0.014
QCISD(T)         10 0.120   4 0.181 1 0.040 4 0.179   5 0.063 6 0.072 6 0.026 1 0.068   4 0.010 4 0.065 4 0.011
QCISD(T)=FULL         1 0.052   1 0.052         1 0.063 1 0.020 1 0.066        
Coupled Cluster CCD   6 0.220 6 0.050 6 0.267 6 0.034 6 0.033 6 0.034 6 0.025 6 0.024 6 0.013 5 0.032 6 0.043 6 0.011 1 0.037 1 0.003   4 0.036  
CCSD         6 0.043         1 0.008 1 0.037 6 0.053 6 0.014 1 0.051   4 0.015 4 0.046 4 0.015
CCSD=FULL         1 0.039         1 0.006 1 0.036 1 0.046 1 0.006 1 0.049        
CCSD(T)         12 0.112 1 0.051 6 0.151 1 0.036 4 0.178   5 0.059 6 0.070 8 0.027 1 0.064   4 0.010 4 0.062 4 0.010
CCSD(T)=FULL         6 0.054           5 0.058 6 0.068 8 0.024 1 0.062   4 0.009   4 0.009
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ 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
hartree fock HF 6 1.149 6 0.027 5 0.637 6 0.025 5 0.727 6 3.446
density functional B3LYP 6 0.296 6 0.080 6 0.289 6 0.078 6 0.288 6 0.283
wB97X-D 1 0.248 1 0.054 1 0.240 1 0.051 1 0.226 1 0.213
Moller Plesset perturbation MP2 5 0.274 6 0.067 5 0.264 6 0.065 5 0.260 5 0.265
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.