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Comparison of experiment and theory for rNBr

Species with coordinate rNBr
Species Name
BrNO Nitrosyl bromide
NBr nitrogen monobromide
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 0.007
PM3 1 0.024
PM6 1 0.231
composite G2 2 0.052
G3 2 0.050
G3B3 2 0.041
G4 1 0.022
CBS-Q 2 0.055

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2 0.166 2 0.741 2 0.608 2 0.776 2 0.058 2 0.058 2 0.055 2 0.051 2 0.051 2 0.068   2 0.048 2 0.048 2 0.059 2 0.037 2 0.034 2 0.050 2 0.037 2 0.034
ROHF   2 0.741 2 0.608 2 0.776 2 0.058 2 0.058 2 0.055 2 0.051 2 0.051     1 0.068   2 0.059 2 0.037 2 0.034 2 0.050 2 0.037 2 0.034
density functional LSDA 2 0.097 1 0.062 2 0.055 2 0.087 2 0.028 2 0.028 2 0.039 2 0.005 2 0.005 2 0.068   1 0.001   2 0.014 2 0.025   2 0.027 2 0.032  
BLYP 2 0.100 2 0.115 2 0.073 2 0.146 4 0.060 2 0.060 2 0.049 2 0.086 2 0.086 2 0.020   1 0.058   2 0.079 2 0.061        
B1B95 2 0.114   2 0.067 2 0.103 2 0.022 2 0.022 2 0.026 2 0.022 2 0.022 2 0.050   1 0.019   2 0.024 2 0.008   2 0.017 2 0.012  
B3LYP 2 0.109 2 0.098 2 0.065 2 0.119 2 0.032 2 0.032 2 0.024 2 0.049 2 0.049 2 0.023   2 0.037 2 0.022 2 0.046 2 0.026 2 0.020 2 0.031 2 0.019 2 0.017
B3LYPultrafine         2 0.033                 1 0.053 1 0.026   1 0.040 2 0.020  
B3PW91 2 0.109 2 0.092 2 0.064 2 0.108 2 0.023 2 0.023 2 0.022 2 0.030 2 0.030 2 0.040   1 0.026   2 0.031 2 0.009        
mPW1PW91 2 0.114 2 0.092 2 0.068 2 0.104 2 0.024 2 0.024 2 0.028 2 0.023 2 0.023 2 0.049   1 0.023   2 0.026 2 0.010   2 0.020 2 0.014  
M06-2X 1 0.106 1 0.146 3 0.086 1 0.152 1 0.036 1 0.036 1 0.026 1 0.040 1 0.040 1 0.002   1 0.034   1 0.046 1 0.020   1 0.035 1 0.017  
PBEPBE 2 0.096 2 0.098 2 0.058 2 0.123 2 0.032 2 0.032 2 0.021 2 0.052 2 0.052 2 0.016   1 0.035 2 0.026 2 0.049 2 0.026   2 0.031 2 0.020  
PBEPBEultrafine         1 0.041                 1 0.048 1 0.023   1 0.036 1 0.019  
PBE1PBE 1 0.106   1 0.071 1 0.143 2 0.024 1 0.025 1 0.015 1 0.025 1 0.025 1 0.013   1 0.020   1 0.033 1 0.008   1 0.022 1 0.005  
HSEh1PBE 1 0.108 1 0.129 1 0.073 1 0.146 1 0.028 1 0.028 1 0.017 1 0.028 1 0.028 1 0.011   1 0.023   1 0.035 1 0.010   1 0.025 1 0.007  
TPSSh         1 0.028   1 0.019     2 0.005         1 0.025        
wB97X-D     2 0.048   2 0.018   2 0.016   2 0.018     2 0.014   2 0.016 2 0.009     2 0.010  
B97D3   2 0.106     2 0.048   2 0.039   2 0.058   2 0.035       2 0.040     2 0.040  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 2 0.101 2 0.113 2 0.072 2 0.152 4 0.056 2 0.057 2 0.050 4 0.063 2 0.071 2 0.007   2 0.059 2 0.022 2 0.072 2 0.030 1 0.006 2 0.056 2 0.023 1 0.009
MP2=FULL 2 0.101 2 0.113 2 0.072 2 0.149 2 0.053 2 0.053 2 0.045 2 0.068 2 0.068 2 0.023   1 0.027   2 0.071 2 0.024 1 0.008 2 0.054 3 0.012 1 0.013
ROMP2 1 0.118   1 0.109 1 0.184 1 0.047 1 0.047 1 0.036 1 0.034 1 0.034 1 0.009   1 0.031   1 0.049 1 0.006   1 0.040    
MP3         2 0.044   1 0.030                        
MP3=FULL         1 0.025   1 0.016                        
MP4   2 0.165     2 0.076       2 0.089     1 0.041   1 0.058 2 0.044   1 0.049 1 0.013  
MP4=FULL   1 0.123     1 0.054       1 0.043         1 0.057 1 0.013   1 0.047 1 0.007  
B2PLYP                             1 0.029        
Configuration interaction CID   2 0.095 2 0.076 2 0.105 2 0.043     2 0.034                      
CISD   2 0.126 2 0.085 2 0.148 2 0.045     2 0.036                      
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   2 0.143 2 0.092 2 0.169 2 0.050 2 0.050 2 0.041 2 0.044 2 0.044 2 0.047   1 0.053   2 0.055 2 0.025   2 0.042 2 0.030  
QCISD(T)         2 0.060             1 0.057   2 0.071 2 0.021   1 0.063 1 0.023  
Coupled Cluster CCD   2 0.098 2 0.068 2 0.115 2 0.044 2 0.044 2 0.036 2 0.039 2 0.039 2 0.045   1 0.046   2 0.049 2 0.023   2 0.037 2 0.027  
CCSD         2 0.049             1 0.051   2 0.054 2 0.026 1 0.013 1 0.057 1 0.018 1 0.009
CCSD=FULL         1 0.065             1 0.051   1 0.069 1 0.018 1 0.009 1 0.055 1 0.011 1 0.004
CCSD(T)         2 0.057             1 0.054   2 0.069 2 0.019 2 0.012 2 0.047 2 0.015 2 0.015
CCSD(T)=FULL         2 0.053             1 0.054   2 0.067 2 0.015 1 0.012 2 0.044 2 0.018 1 0.008
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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         2 1.470   2 1.619   2 1.381 2 1.428
density functional B3LYP         2 0.116   2 0.116   2 0.131 2 0.116
Moller Plesset perturbation MP2         2 0.149   2 0.146   2 0.159 2 0.149
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.