return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Comparison of experiment and theory for rNCl

Species with coordinate rNCl
Species Name
ClNO Nitrosyl chloride
NCl nitrogen monochloride
ClNO2 Nitryl chloride
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 2 0.042
PM3 4 0.122
PM6 4 0.104
composite G2 3 0.055
G3 4 0.058
G3B3 4 0.045
G4 4 0.013
CBS-Q 4 0.047

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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 4 0.132 4 0.529 4 0.089 4 0.885 8 0.065 4 0.058 4 0.062 4 0.044 4 0.044 4 0.055 2 0.079 4 0.049 4 0.042 4 0.052 3 0.039 4 0.048 4 0.053 2 0.031 1 0.047 3 0.062 1 0.060 1 0.028
ROHF 1 0.162 1 0.216 1 0.116 1 0.190 1 0.053 1 0.053 1 0.053 1 0.057 1 0.057 1 0.043     1 0.066 1 0.045 1 0.039 1 0.062 1 0.044 1 0.038 1 0.047 1 0.028   1 0.028
density functional LSDA 4 0.136 4 0.122 4 0.056 4 0.123 4 0.029 4 0.029 4 0.026 4 0.043 4 0.043 4 0.032     4 0.038 4 0.031 1 0.018 4 0.028 2 0.030 1 0.020 1 0.003 1 0.021 1 0.020 1 0.019
SVWN   4 0.142     3 0.033   4 0.026         4 0.033                    
BLYP 4 0.178 4 0.205 4 0.128 4 0.189 8 0.086 4 0.096 4 0.088 4 0.122 4 0.121 4 0.081     4 0.107 4 0.086   2 0.116     1 0.054 1 0.031 1 0.071 1 0.032
B1B95 4 0.134 4 0.091 4 0.056 4 0.128 4 0.020 4 0.024 4 0.019 4 0.042 4 0.042 4 0.022     4 0.038 4 0.019 2 0.027 4 0.020 4 0.030 2 0.028 1 0.015 1 0.004 1 0.030 1 0.004
B3LYP 4 0.146 4 0.167 4 0.080 4 0.148 4 0.045 4 0.045 4 0.038 4 0.069 2 0.035 4 0.035 2 0.036 4 0.052 4 0.060 4 0.038 2 0.019 4 0.043 4 0.034 2 0.020   3 0.037 1 0.050 1 0.013
B3LYPultrafine         4 0.045   2 0.044             2 0.050     4 0.014          
B3PW91 2 0.170 4 0.151 4 0.062 4 0.133 4 0.029 4 0.029 4 0.024 4 0.047 2 0.024 4 0.025     4 0.044 4 0.025   2 0.033 2 0.039   1 0.022   1 0.037 1 0.002
mPW1PW91 2 0.165 4 0.143 2 0.064 4 0.125 4 0.021 3 0.024 4 0.019 4 0.035 4 0.035 4 0.023     3 0.038 4 0.020   2 0.022       1 0.002 1 0.033 1 0.001
M06-2X     4 0.036   4 0.022         2 0.033       2 0.033     2 0.034   1 0.027 1 0.005 1 0.041 1 0.006
PBEPBE 2 0.182 4 0.178 2 0.082 2 0.169 4 0.065 4 0.065 4 0.057 4 0.087 4 0.087 4 0.052 2 0.062   4 0.077 4 0.055 2 0.017 1 0.009 3 0.058 2 0.017 1 0.031 1 0.011 1 0.047 1 0.011
PBEPBEultrafine         4 0.086                                  
PBE1PBE         4 0.021                                  
HSEh1PBE   3 0.126     3 0.025   3 0.017             3 0.024         1 0.017 1 0.003 1 0.032 1 0.002
TPSSh         4 0.053   4 0.051     4 0.044       4 0.045                
wB97X-D     4 0.062   4 0.037   4 0.036   4 0.039     4 0.039 4 0.036 4 0.033     4 0.032          
B97D3   4 0.142     4 0.063       4 0.068               4 0.053          
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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 1 0.153 4 0.212 4 0.123 4 0.199 10 0.049 4 0.049 8 0.046 8 0.066 4 0.080 6 0.045   4 0.055 4 0.084 6 0.041 1 0.053 4 0.068 4 0.037   1 0.030 3 0.038 1 0.043 1 0.015
MP2=FULL 1 0.153 3 0.211 2 0.076 2 0.154 6 0.049 4 0.047 4 0.038 4 0.077 2 0.026 4 0.036     4 0.084 4 0.036 1 0.057 3 0.072 6 0.033   1 0.028 3 0.031 1 0.041  
ROMP2 1 0.179 1 0.233 1 0.110 1 0.208 1 0.030 1 0.030 1 0.026 1 0.028 1 0.028 1 0.009     1 0.045 1 0.008 1 0.006 1 0.042 1 0.004 1 0.007 1 0.028 1 0.002   1 0.002
MP3         4 0.026   4 0.039                       1 0.044 1 0.015   1 0.015
MP3=FULL         4 0.038   4 0.038                              
MP4   2 0.195     4 0.086       2 0.032         2 0.047         1 0.045 1 0.015 1 0.058 1 0.015
B2PLYP         6 0.047         2 0.046       6 0.043     2 0.044          
B2PLYP=FULLultrafine         2 0.054                                  
Configuration interaction CID   2 0.194 2 0.087 2 0.170 4 0.040     2 0.031                            
CISD   2 0.222 2 0.094 2 0.198 4 0.038     2 0.031                            
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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   4 0.207 2 0.111 2 0.234 6 0.031 2 0.037 3 0.033 4 0.030 4 0.030 4 0.026     3 0.044 5 0.026     2 0.031   1 0.048 1 0.017 1 0.062 1 0.017
QCISD(T)         3 0.036               2 0.055 2 0.022   2 0.051 2 0.020   1 0.052 1 0.021 1 0.066 1 0.021
Coupled Cluster CCD   2 0.200 2 0.091 2 0.174 6 0.028 2 0.033 2 0.031 2 0.032 2 0.032 2 0.024     3 0.039 2 0.023   2 0.041 2 0.024   1 0.045 1 0.015 1 0.058 1 0.015
CCSD         6 0.029         2 0.030       2 0.030     2 0.031          
CCSD=FULL         2 0.032         2 0.032       2 0.032     2 0.033          
CCSD(T)         2 0.034 1 0.018             2 0.052 3 0.018 1 0.022 2 0.048 2 0.020   1 0.050 1 0.019 1 0.064 1 0.019
CCSD(T)=FULL         1 0.049                   1 0.026       1 0.048 1 0.013 1 0.062 1 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z 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 4 1.048 4 0.075 4 1.082 4 0.064 4 0.943 4 0.918
density functional B1B95 2 0.073 2 0.027        
B3LYP 4 0.140 4 0.046 4 0.138 4 0.044 4 0.146 4 0.146
Moller Plesset perturbation MP2 4 0.174 4 0.043 4 0.176 4 0.047 4 0.181 4 0.182
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.