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Comparison of experiment and theory for rNSe

Species with coordinate rNSe
Species Name
NSe Nitrogen monoselenide
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 1 0.020
PM6 1 0.034
composite G2 1 0.037
G3 1 0.033
G3B3 1 0.012
G4 1 0.003
CBS-Q 1 0.036

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 1 0.010 1 0.038 1 0.010 1 0.030 1 0.028 1 0.028 1 0.037 1 0.031 1 0.031 1 0.039 1 0.037 1 0.030 1 0.042 1 0.023 1 0.033 1 0.036 1 0.023 1 0.033 1 0.036
ROHF   1 0.039 1 0.016 1 0.032 1 0.025 1 0.025 1 0.035 1 0.028 1 0.028   1 0.032 1 0.026   1 0.020 1 0.028 1 0.032 1 0.019 1 0.029 1 0.032
density functional LSDA 1 0.056   1 0.038 1 0.060 1 0.001 1 0.001 1 0.011 1 0.004 1 0.004 1 0.012 1 0.012 1 0.005   1 0.009 1 0.008   1 0.004 1 0.010  
BLYP 1 0.078 1 0.088 1 0.069 1 0.093 1 0.032 1 0.032 1 0.019 1 0.030 1 0.030 1 0.017 1 0.019 1 0.028   1 0.041 1 0.024   1 0.036 1 0.022  
B1B95 1 0.048   1 0.031 1 0.054 1 0.007 1 0.007 1 0.018 1 0.010 1 0.010 1 0.019 1 0.017 1 0.011   1 0.001 1 0.014   1 0.004 1 0.015  
B3LYP 1 0.057 1 0.067 1 0.045 1 0.068 1 0.007 1 0.007 1 0.004 1 0.004 1 0.004 1 0.006 1 0.005 1 0.003 1 0.001 1 0.015 1 0.000 1 0.004 1 0.011 1 0.002 1 0.005
B3LYPultrafine   1 0.067     1 0.007 1 0.007 1 0.004 1 0.004     1 0.005 1 0.003   1 0.015 1 0.000   1 0.011 1 0.002  
B3PW91 1 0.056 1 0.063 1 0.040 1 0.061 1 0.000 1 0.000 1 0.011 1 0.003 1 0.003 1 0.012 1 0.011 1 0.004   1 0.007 1 0.007   1 0.004 1 0.008  
mPW1PW91 1 0.055 1 0.062 1 0.036 1 0.059 1 0.004 1 0.004 1 0.016 1 0.007 1 0.007 1 0.016 1 0.015 1 0.008   1 0.002 1 0.011   1 0.000 1 0.012  
M06-2X 1 0.047 1 0.060 1 0.033 1 0.057 1 0.009 1 0.009 1 0.019 1 0.009 1 0.009 1 0.019 1 0.015 1 0.010   1 0.002 1 0.012   1 0.004 1 0.013  
PBEPBE 1 0.072 1 0.081 1 0.059 1 0.081 1 0.020 1 0.020 1 0.008 1 0.018 1 0.018 1 0.006 1 0.009 1 0.017 1 0.014 1 0.028 1 0.013   1 0.024 1 0.011  
PBEPBEultrafine   1 0.081     1 0.020 1 0.020 1 0.008 1 0.018     1 0.009 1 0.017   1 0.028 1 0.013   1 0.023 1 0.011  
PBE1PBE 1 0.054   1 0.036 1 0.058 1 0.004 1 0.004 1 0.016 1 0.007 1 0.007 1 0.017 1 0.015 1 0.008   1 0.002 1 0.011   1 0.001 1 0.012  
HSEh1PBE 1 0.056 1 0.062 1 0.038 1 0.060 1 0.003 1 0.003 1 0.014 1 0.006 1 0.006 1 0.015 1 0.014 1 0.006   1 0.004 1 0.009   1 0.001 1 0.011  
TPSSh 1 0.062 1 0.072 1 0.049 1 0.069 1 0.008 1 0.008 1 0.004 1 0.006 1 0.006 1 0.005 1 0.003 1 0.005   1 0.016 1 0.001 1 0.003 1 0.012 1 0.000 1 0.003
wB97X-D 1 0.048 1 0.053 1 0.030 1 0.052 1 0.010 1 0.010 1 0.021 1 0.013 1 0.013 1 0.021 1 0.021 1 0.014   1 0.004 1 0.017 1 0.020 1 0.006 1 0.018 1 0.020
B97D3 1 0.083 1 0.083 1 0.059 1 0.084 1 0.020 1 0.020 1 0.008 1 0.018 1 0.018 1 0.006 1 0.008 1 0.017   1 0.028 1 0.012 1 0.008 1 0.024 1 0.011 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
Moller Plesset perturbation MP2 1 0.076 1 0.080 1 0.054 1 0.078 1 0.006 1 0.006 1 0.006 1 0.000 1 0.000 1 0.013 1 0.014 1 0.005 1 0.017 1 0.009 1 0.013 1 0.021 1 0.007 1 0.015 1 0.023
MP2=FULL 1 0.076 1 0.079 1 0.054 1 0.077 1 0.004 1 0.004 1 0.008 1 0.003 1 0.003 1 0.021 1 0.019 1 0.005   1 0.009 1 0.017 1 0.024 1 0.005 1 0.022 1 0.027
ROMP2 1 0.074   1 0.045 1 0.075 1 0.009 1 0.009 1 0.024 1 0.016 1 0.016 1 0.031 1 0.035 1 0.023   1 0.004 1 0.031   1 0.012    
MP3         1 0.004   1 0.015       1 0.022 1 0.015   1 0.000 1 0.021        
MP3=FULL   1 0.063 1 0.041 1 0.058 1 0.006 1 0.006 1 0.017 1 0.013 1 0.013 1 0.028 1 0.026 1 0.015   1 0.001 1 0.025   1 0.003 1 0.029  
MP4   1 0.111     1 0.032       1 0.027   1 0.012 1 0.023   1 0.037 1 0.014   1 0.034 1 0.011  
MP4=FULL   1 0.110     1 0.029       1 0.025   1 0.007     1 0.036 1 0.009   1 0.032 1 0.004  
B2PLYP 1 0.039 1 0.036 1 0.010 1 0.032 1 0.028 1 0.028 1 0.037 1 0.033 1 0.033 1 0.040 1 0.041 1 0.035   1 0.024 1 0.038   1 0.027 1 0.040  
B2PLYP=FULL 1 0.038 1 0.036 1 0.010 1 0.032 1 0.029 1 0.029 1 0.038 1 0.034 1 0.034 1 0.042 1 0.042 1 0.035   1 0.025 1 0.039   1 0.027 1 0.042  
B2PLYP=FULLultrafine 1 0.038 1 0.036 1 0.010 1 0.031 1 0.029 1 0.029 1 0.038 1 0.033 1 0.033   1 0.042 1 0.035   1 0.024 1 0.039   1 0.027 1 0.041  
Configuration interaction CID   1 0.065 1 0.037 1 0.060 1 0.008     1 0.015     1 0.028                
CISD   1 0.077 1 0.045 1 0.074 1 0.002     1 0.009     1 0.022                
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   1 0.124 1 0.080 1 0.132 1 0.028 1 0.028 1 0.015 1 0.022 1 0.022 1 0.005 1 0.007 1 0.018   1 0.034 1 0.008   1 0.032 1 0.005  
QCISD(T)         1 0.032     1 0.026     1 0.013 1 0.023   1 0.038 1 0.014   1 0.036 1 0.012  
QCISD(T)=FULL         1 0.029   1 0.016       1 0.008     1 0.036 1 0.009 1 0.002 1 0.034 1 0.005 1 0.001
QCISD(TQ)         1 0.024   1 0.012       1 0.007     1 0.029 1 0.008 1 0.001 1 0.029 1 0.006 1 0.002
QCISD(TQ)=FULL         1 0.021   1 0.009             1 0.027 1 0.002   1 0.027    
Coupled Cluster CCD   1 0.073 1 0.048 1 0.070 1 0.000 1 0.000 1 0.011 1 0.007 1 0.007 1 0.019 1 0.019 1 0.010   1 0.004 1 0.018   1 0.002 1 0.020  
CCSD         1 0.015         1 0.005 1 0.004 1 0.005   1 0.019 1 0.004 1 0.013 1 0.018 1 0.006 1 0.014
CCSD=FULL         1 0.012         1 0.013 1 0.010 1 0.004   1 0.018 1 0.008 1 0.016 1 0.016 1 0.013 1 0.019
CCSD(T)         1 0.028 1 0.028 1 0.016 1 0.021 1 0.021 1 0.007 1 0.009     1 0.033 1 0.010 1 0.001 1 0.032 1 0.008 1 0.000
CCSD(T)=FULL         1 0.025           1 0.004     1 0.032   1 0.002 1 0.030 1 0.001 1 0.005
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         1 0.040   1 0.040   1 0.051 1 0.039
density functional B3LYP         1 0.087   1 0.086   1 0.090 1 0.079
wB97X-D         1 0.066   1 0.065   1 0.075 1 0.063
Moller Plesset perturbation MP2         1 0.093   1 0.092   1 0.101 1 0.090
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.