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Comparison of experiment and theory for rCP

Species with coordinate rCP
Species Name
CH3PH2 Methyl phosphine
HCP HCP
CP Carbon monophosphide
CH2PH H2CPH
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 0.118
PM3 5 0.113
PM6 5 0.042
composite G2 4 0.020
G3 5 0.030
G3B3 5 0.008
G4 3 0.008
CBS-Q 5 0.030

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
hartree fock HF 4 0.048 5 0.057 4 0.024 5 0.059 9 0.030 5 0.030 5 0.030 5 0.028 5 0.028 4 0.031 5 0.029 5 0.030 5 0.030 5 0.029 5 0.029 5 0.029 5 0.029 5 0.029 4 0.033 1 0.028
ROHF   1 0.004 1 0.037   1 0.038 1 0.038 1 0.037 1 0.041         1 0.029 1 0.040            
density functional LSDA 5 0.015 5 0.033 5 0.006 5 0.036 5 0.004 5 0.004 5 0.004 5 0.008 5 0.007 5 0.010   1 0.004 5 0.007 5 0.010   5 0.007 1 0.012   1 0.017 1 0.017
SVWN   5 0.035     5 0.004 1 0.004 5 0.004 1 0.009 1 0.009 1 0.012   4 0.003 1 0.001 1 0.012   1 0.003 1 0.012   1 0.017 1 0.017
BLYP 4 0.016 5 0.061 5 0.020 5 0.063 9 0.022 5 0.023 5 0.025 5 0.019 5 0.019 4 0.017   1 0.017 5 0.028 5 0.017   3 0.033     1 0.005 1 0.005
B1B95 5 0.022 5 0.034 5 0.007 5 0.035 5 0.006 5 0.005 5 0.004 5 0.008 5 0.008 5 0.010   1 0.008 5 0.004 5 0.011   5 0.003 4 0.013   1 0.019 1 0.018
B3LYP 5 0.050 5 0.044 5 0.007 5 0.045 5 0.008 5 0.008 5 0.009 5 0.007 1 0.003 4 0.007 2 0.008 5 0.009 5 0.012 5 0.007 5 0.008 5 0.013 5 0.007 5 0.008 4 0.010 1 0.010
B3LYPultrafine         5 0.008   1 0.019           1 0.005 2 0.009   1 0.007 4 0.006   1 0.010 1 0.010
B3PW91 2 0.019 4 0.039 5 0.005 4 0.039 5 0.004 5 0.004 5 0.004 5 0.005 1 0.007 4 0.007   1 0.002 5 0.007 5 0.007   3 0.010 3 0.007   1 0.013 1 0.013
mPW1PW91 3 0.040 5 0.036 2 0.010 5 0.036 5 0.004 5 0.005 5 0.004 5 0.008 5 0.008 4 0.009   1 0.005 5 0.004 5 0.009   4 0.006 1 0.012   1 0.016 1 0.016
M06-2X 1 0.032 1 0.020 5 0.010 1 0.023 5 0.009 1 0.010 1 0.008 1 0.013 1 0.013 4 0.015   1 0.009 1 0.005 4 0.013   1 0.003 4 0.013   1 0.019 1 0.018
PBEPBE 1 0.004 5 0.053 2 0.008 2 0.048 5 0.015 5 0.015 5 0.016 5 0.011 5 0.011 4 0.009 5 0.004 1 0.012 5 0.020 5 0.009   1 0.018 5 0.009   2 0.003 1 0.000
PBEPBEultrafine         7 0.016               1 0.016 1 0.004   1 0.018 1 0.005   1 0.000 1 0.000
PBE1PBE 1 0.024 1 0.009 1 0.009 1 0.030 5 0.004 1 0.005 1 0.004 1 0.009 1 0.009 1 0.012   1 0.004 1 0.000 1 0.011   1 0.001 1 0.011   1 0.015 1 0.015
HSEh1PBE 1 0.023 5 0.036 1 0.009 1 0.031 5 0.004 1 0.005 5 0.003 1 0.009 1 0.008 1 0.012   1 0.003 1 0.000 5 0.008   1 0.002 1 0.010   1 0.015 1 0.015
TPSSh         4 0.007   4 0.007     4 0.005       4 0.005         1 0.009 1 0.009
wB97X-D     4 0.009   4 0.007   4 0.006   4 0.010     4 0.007 4 0.006 4 0.011     4 0.011      
B97D3   4 0.046     4 0.014       4 0.011               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
Moller Plesset perturbation MP2 2 0.002 5 0.058 5 0.014 5 0.062 12 0.060 5 0.017 9 0.013 9 0.072 5 0.019 6 0.040   5 0.018 5 0.020 7 0.019 2 0.039 5 0.023 8 0.018 2 0.039 4 0.026 1 0.004
MP2=FULL 2 0.002 5 0.058 2 0.003 2 0.056 8 0.014 5 0.017 5 0.017 5 0.019 1 0.002 4 0.008   1 0.007 5 0.019 5 0.008 2 0.043 3 0.025 4 0.008 1 0.011 4 0.030 1 0.010
MP3         5 0.011   4 0.059                       1 0.009 1 0.008
MP3=FULL         4 0.058   4 0.072                       1 0.015 1 0.014
MP4 2 0.006 1 0.060     4 0.018     5 0.019 1 0.010     1 0.018 1 0.024 4 0.022   1 0.029 1 0.010   1 0.005 1 0.006
MP4=FULL   1 0.060     1 0.013       1 0.009       1 0.022 1 0.004   1 0.027 1 0.004   1 0.001 1 0.001
B2PLYP 1 0.011 1 0.040 1 0.001 1 0.045 8 0.007 1 0.002 1 0.005 1 0.001 1 0.001 4 0.004   1 0.005 1 0.009 7 0.009   1 0.013 4 0.003   1 0.007 1 0.007
B2PLYP=FULL 1 0.011 1 0.040 1 0.002 1 0.045 1 0.003 1 0.002 1 0.004 1 0.002 1 0.001 1 0.006   1 0.005 1 0.008 1 0.004   1 0.012 1 0.004   1 0.009 1 0.009
B2PLYP=FULLultrafine         2 0.007                              
Configuration interaction CID   1 0.038 1 0.006 1 0.043 5 0.007     5 0.012                     1 0.019 1 0.018
CISD   2 0.040 1 0.004 1 0.047 5 0.004 1 0.004   1 0.009                     1 0.017 1 0.016
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
Quadratic configuration interaction QCISD 2 0.010 5 0.064 2 0.007 2 0.007 8 0.008 2 0.007 5 0.009 5 0.005 4 0.005 4 0.002   1 0.010 5 0.020 6 0.002   1 0.020 4 0.002   2 0.004 1 0.004
QCISD(T)         4 0.015     5 0.011       1 0.019 1 0.025 1 0.008   1 0.030 1 0.009   1 0.004 1 0.005
Coupled Cluster CCD 2 0.010 2 0.049 2 0.003 2 0.055 8 0.008 2 0.001 2 0.002 5 0.012 1 0.003 1 0.006   1 0.004 4 0.015 2 0.006   1 0.015 1 0.005   1 0.010 1 0.009
CCSD         7 0.007     5 0.003   3 0.003   1 0.009 1 0.015 4 0.002 1 0.009 1 0.019 4 0.002 1 0.008 1 0.006 1 0.006
CCSD=FULL         4 0.004         3 0.007   1 0.008 1 0.013 4 0.007 1 0.013 1 0.017 4 0.007   1 0.012 1 0.012
CCSD(T)   1 0.066     5 0.014 5 0.013 1 0.013 5 0.010 1 0.009   1 0.000 1 0.018 1 0.024 2 0.008 1 0.001 1 0.029 1 0.009 1 0.002 2 0.003 1 0.004
CCSD(T)=FULL         1 0.013             1 0.018 1 0.023 1 0.002 1 0.003 1 0.027 1 0.003 1 0.004 1 0.002 1 0.002
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

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 5 0.066 5 0.038 5 0.066 5 0.033 3 0.025 5 0.052
density functional B1B95 5 0.053 3 0.023        
B3LYP 5 0.059 5 0.027 5 0.057 5 0.023 3 0.046 5 0.037
Moller Plesset perturbation MP2 5 0.081 5 0.033 5 0.073 5 0.025 3 0.061 5 0.057
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.