National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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IV.D.4. (XII.A.2.)

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 3 0.164
PM3 4 0.029
PM6 8 0.117
composite G2 8 0.022
G3 8 0.022
G3B3 8 0.031
G4 8 0.018
CBS-Q 8 0.022

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 aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF 8 0.715 7 0.568 8 0.023 7 0.522 13 0.085 8 0.022 8 0.022 8 0.022 8 0.022 8 0.039   12 0.088 8 0.018 8 0.037 2 0.051 7 0.024 7 0.038 2 0.051 4 0.049   4 0.021 4 0.049 8 0.037
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 8 0.313 1 0.077 8 0.074 8 0.254 8 0.091 8 0.091 8 0.089 8 0.115 8 0.115 7 0.066   7 0.108 8 0.110 8 0.063   7 0.102 7 0.063   4 0.010   4 0.056 4 0.011  
BLYP 8 0.379 8 0.284 8 0.139 8 0.322 13 0.089 8 0.163 8 0.163 8 0.189 8 0.189 8 0.135   7 0.183 8 0.179 8 0.138   3 0.224 3 0.191   4 0.055   4 0.113 4 0.056  
B1B95 8 0.316   8 0.045 8 0.234 8 0.039 8 0.039 8 0.038 8 0.049 8 0.049 8 0.014   7 0.046 8 0.057 8 0.014   7 0.053 7 0.014   4 0.013   4 0.041 4 0.012  
B3LYP 8 0.337 8 0.222 8 0.072 8 0.261 8 0.072 8 0.072 8 0.070 8 0.090 8 0.090 8 0.042   12 0.113 8 0.094 8 0.042   7 0.086 8 0.039   4 0.015   4 0.067 4 0.015  
B3LYPultrafine   3 0.194     8 0.073 3 0.091 3 0.084 3 0.126       3 0.095 3 0.121 3 0.053   3 0.093 8 0.017            
B3PW91 8 0.324 8 0.208 8 0.059 8 0.247 8 0.058 8 0.058 8 0.056 8 0.074 8 0.074 8 0.030   7 0.067 8 0.080 8 0.029   3 0.078 3 0.034   4 0.009   4 0.054 4 0.009  
mPW1PW91 8 0.317 8 0.197 8 0.049 8 0.235 8 0.044 8 0.044 8 0.042 8 0.054 8 0.054 8 0.018   7 0.051 8 0.062 8 0.018   7 0.058 7 0.018   4 0.011   4 0.045 4 0.010  
M06-2X 8 0.313 8 0.178 13 0.040 8 0.212 12 0.092 8 0.026 8 0.026 8 0.026 8 0.026 8 0.009 8 0.014 7 0.031 8 0.038 8 0.012   7 0.040 7 0.013   4 0.015   4 0.036 4 0.015  
PBEPBE 8 0.356 8 0.257 8 0.110 8 0.297 8 0.137 8 0.137 8 0.135 8 0.161 8 0.161 8 0.108   7 0.152 8 0.154 8 0.108   7 0.147 7 0.110   4 0.033   4 0.086 4 0.034  
PBEPBEultrafine   3 0.254     3 0.201 3 0.201 3 0.195 3 0.240       3 0.209 3 0.223 3 0.164   3 0.194 3 0.156            
PBE1PBE 7 0.331   7 0.043 7 0.242 11 0.107 7 0.044 7 0.043 7 0.055 7 0.055 7 0.018   7 0.050 7 0.063 7 0.018   7 0.057 7 0.017   4 0.011   4 0.043 4 0.011  
HSEh1PBE 8 0.316 12 0.188 8 0.049 8 0.237 12 0.098 8 0.046 12 0.097 8 0.058 8 0.058 8 0.020   7 0.053 8 0.065 12 0.091   7 0.060 7 0.019   4 0.011   4 0.045 4 0.010  
TPSSh 3 0.258 3 0.203 3 0.085 3 0.236 8 0.071 3 0.111 8 0.071 3 0.151 3 0.151 8 0.067   3 0.117 3 0.146 8 0.068   3 0.112 3 0.060            
wB97X-D 3 0.240 3 0.160 8 0.072 3 0.184 8 0.068 3 0.040 8 0.068 3 0.053 8 0.068 3 0.017   8 0.068 8 0.069 8 0.067   3 0.047 8 0.068            
B97D3   7 0.111     7 0.080   7 0.080   7 0.081   8 0.071 7 0.166   7 0.076     7 0.123           8 0.118
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 aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 3 0.121 10 0.189 8 0.062 8 0.228 15 0.058 8 0.042 10 0.043 13 0.057 8 0.044 8 0.015   14 0.093 8 0.060 11 0.016   7 0.063 9 0.016   4 0.008   4 0.050 4 0.008  
MP2=FULL 3 0.121 8 0.193 8 0.062 8 0.228 10 0.039 8 0.039 10 0.041 8 0.042 8 0.042 8 0.011   7 0.045 8 0.059 10 0.013   7 0.060 9 0.035   4 0.009   4 0.050 4 0.008  
MP3         8 0.032   8 0.066         3 0.028 3 0.052 3 0.002                  
MP3=FULL   3 0.177 3 0.057 3 0.195 8 0.066 3 0.028 8 0.067 3 0.033 3 0.033 3 0.004   3 0.027 3 0.050 3 0.001   3 0.041              
MP4   3 0.203     8 0.060       8 0.075     3 0.066 3 0.104 7 0.032   3 0.078 2 0.032   4 0.015     4 0.016  
MP4=FULL   2 0.205     3 0.056       3 0.092       3 0.102 3 0.029   3 0.074              
B2PLYP 3 0.232 3 0.190 3 0.073 3 0.224 7 0.128 3 0.067 3 0.063 3 0.112 3 0.112 3 0.042   3 0.074 3 0.111 3 0.108   3 0.082 4 0.032            
B2PLYP=FULL 3 0.232 3 0.134 3 0.073 3 0.224 3 0.032 3 0.066 3 0.031 3 0.111 3 0.111 3 0.039   3 0.073 3 0.110 3 0.034   3 0.081 3 0.030            
B2PLYP=FULLultrafine 3 0.232 3 0.190 3 0.073 3 0.224 11 0.061 3 0.066 3 0.062 3 0.112 3 0.112 3 0.039   3 0.073 11 0.094 11 0.032   3 0.081 11 0.031     1 0.021      
Configuration interaction CID   8 0.199 8 0.036 8 0.254 8 0.017     8 0.013                              
CISD   8 0.202 8 0.038 8 0.254 8 0.019     8 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   7 0.258 8 0.071 3 0.214 8 0.047 8 0.047 8 0.048 8 0.046 8 0.046 8 0.018   7 0.048 8 0.066 8 0.015   7 0.066 7 0.015   4 0.014   4 0.050 4 0.014  
QCISD(T)         12 0.114   4 0.181 3 0.109 4 0.179     7 0.068 8 0.096 8 0.029   3 0.086     4 0.010   4 0.065 4 0.011  
QCISD(T)=FULL         3 0.063   3 0.061           3 0.120 3 0.030   3 0.081              
Coupled Cluster CCD   8 0.207 8 0.055 8 0.248 8 0.033 8 0.033 8 0.033 8 0.029 8 0.029 8 0.012   7 0.032 8 0.047 8 0.009   3 0.041 3 0.002       4 0.036    
CCSD         8 0.042         3 0.016   3 0.040 8 0.059 8 0.013   3 0.054 2 0.007   4 0.015   4 0.046 4 0.015  
CCSD=FULL         3 0.038         3 0.008   3 0.039 3 0.065 3 0.006   3 0.051 2 0.001            
CCSD(T)         12 0.112 3 0.063 6 0.151 3 0.098 4 0.178     7 0.064 8 0.090 8 0.027   3 0.081     4 0.010   4 0.062 4 0.010  
CCSD(T)=FULL         8 0.098             7 0.063 8 0.088 8 0.024   3 0.077     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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ

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 8 0.996 8 0.026 7 0.540 8 0.024 7 0.616 8 2.985     8 0.075
density functional B3LYP 8 0.278 8 0.082 8 0.271 8 0.080 8 0.273 8 0.269     8 0.069
PBEPBE                 8 0.069
wB97X-D 3 0.194 3 0.044 3 0.188 3 0.042 3 0.189 3 0.183      
Moller Plesset perturbation MP2 7 0.257 8 0.064 7 0.249 8 0.061 7 0.246 7 0.251     8 0.067
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.