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Comparison of experiment and theory for rPH

Species with coordinate rPH
Species Name
CH3PH2 Methyl phosphine
PH3 Phosphine
P2H4 H2PPH2
PH2 Phosphino radical
HPO HPO
PH phosphorus monohydride
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 8 0.067
PM3 24 0.092
PM6 24 0.037
composite G2 24 0.016
G3 24 0.016
G3B3 24 0.018
G3MP2 3 0.018
G4 20 0.011
CBS-Q 24 0.016

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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 20 0.036 24 0.011 24 0.017 24 0.015 49 0.016 24 0.014 24 0.014 24 0.013 24 0.012 23 0.013 20 0.015 21 0.008 23 0.013 24 0.006 24 0.011 24 0.014 24 0.005 24 0.011 24 0.014 21 0.013 4 0.014 6 0.003 6 0.015
ROHF   5 0.016 5 0.016   5 0.015 5 0.013 5 0.013 5 0.013           5 0.006 5 0.011                
density functional LSDA 24 0.013 23 0.045 24 0.021 24 0.054 24 0.023 24 0.023 24 0.022 24 0.023 24 0.022 24 0.020 3 0.007 4 0.018 3 0.007 24 0.032 24 0.019 1 0.016 24 0.030 8 0.017 1 0.015 4 0.011 4 0.010    
BLYP 20 0.013 24 0.049 24 0.022 24 0.055 44 0.024 24 0.024 24 0.023 24 0.024 24 0.022 23 0.021 3 0.007 4 0.019 3 0.007 24 0.034 24 0.019   18 0.031 3 0.010   4 0.011 4 0.010    
B1B95 24 0.012   24 0.008 24 0.034 24 0.009 24 0.009 24 0.009 24 0.009 24 0.009 24 0.009 3 0.007 4 0.005 3 0.007 24 0.018 24 0.008 4 0.005 24 0.015 11 0.006 4 0.004 4 0.006 4 0.006    
B3LYP 24 0.011 24 0.034 24 0.010 24 0.040 24 0.012 24 0.012 24 0.011 24 0.012 8 0.008 23 0.011 18 0.009 21 0.014 23 0.008 24 0.022 24 0.010 24 0.008 24 0.020 24 0.009 24 0.008 21 0.009 4 0.004 6 0.013 6 0.002
B3LYPultrafine   3 0.024     24 0.013 3 0.003 8 0.013 3 0.003   3 0.001 3 0.003 3 0.005 3 0.003 4 0.017 16 0.010   4 0.016 20 0.010   4 0.004 4 0.004    
B3PW91 9 0.010 24 0.034 24 0.010 24 0.038 24 0.011 24 0.011 24 0.011 24 0.011 8 0.008 23 0.010 3 0.003 4 0.009 3 0.002 24 0.020 24 0.010   18 0.019 6 0.004   4 0.004 4 0.004    
mPW1PW91 13 0.013 24 0.031 9 0.007 24 0.034 24 0.009 24 0.009 24 0.008 24 0.010 24 0.009 23 0.009 3 0.005 4 0.007 3 0.004 24 0.018 24 0.009   19 0.017 4 0.004   4 0.004 4 0.004    
M06-2X 4 0.022 4 0.016 24 0.008 4 0.022 21 0.007 4 0.004 4 0.004 4 0.005 4 0.005 7 0.007 3 0.010 4 0.004 3 0.009 4 0.009 7 0.007   4 0.008 7 0.007   4 0.009 4 0.009    
PBEPBE 8 0.017 24 0.049 9 0.020 9 0.054 24 0.023 24 0.023 24 0.022 24 0.024 24 0.022 23 0.021 17 0.018 4 0.020 23 0.017 24 0.033 24 0.021 4 0.018 7 0.030 23 0.020 4 0.018 7 0.016 4 0.012    
PBEPBEultrafine   3 0.039     33 0.023 3 0.014 3 0.014 3 0.016   3 0.013 3 0.009 3 0.017 3 0.010 4 0.028 4 0.016   4 0.027 4 0.015   4 0.013 4 0.012    
PBE1PBE 4 0.013   4 0.004 4 0.030 21 0.011 4 0.005 4 0.005 4 0.006 4 0.006 4 0.005 3 0.003 4 0.008 3 0.002 4 0.015 4 0.005   4 0.015 4 0.005   4 0.004 4 0.004    
HSEh1PBE 4 0.013 21 0.034 4 0.005 4 0.030 24 0.010 4 0.005 21 0.011 4 0.006 4 0.006 4 0.005 3 0.003 4 0.008 3 0.002 4 0.016 21 0.011   4 0.015 4 0.005   4 0.004 4 0.004    
TPSSh 3 0.014 3 0.022 3 0.002 3 0.023 20 0.010 3 0.002 20 0.009 3 0.000 3 0.000 20 0.009 3 0.005 3 0.003 3 0.004 3 0.011 20 0.009 3 0.004 3 0.010 3 0.002 3 0.004 4 0.004 4 0.004    
wB97X-D 3 0.018 3 0.018 23 0.008 3 0.020 23 0.009 3 0.003 23 0.008 3 0.003 23 0.008 3 0.004 3 0.007 23 0.010 3 0.007 23 0.008 23 0.008 3 0.006 3 0.008 23 0.008 3 0.006        
B97D3 3 0.001 23 0.038 3 0.010 3 0.037 23 0.019 3 0.010 23 0.017 3 0.011 23 0.017 3 0.007 23 0.011 3 0.012 3 0.004 3 0.021 23 0.015 3 0.004 3 0.020 23 0.016 3 0.004        
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 9 0.014 24 0.027 24 0.009 24 0.034 50 0.007 24 0.012 44 0.013 44 0.008 24 0.010 24 0.052 3 0.012 21 0.007 23 0.011 24 0.011 29 0.009 11 0.008 24 0.012 30 0.008 11 0.008 21 0.010 4 0.010 6 0.002 6 0.012
MP2=FULL 9 0.017 24 0.027 9 0.009 9 0.035 30 0.007 24 0.013 24 0.013 24 0.008 8 0.011 11 0.011 3 0.014 4 0.007 3 0.015 24 0.010 12 0.012 11 0.013 16 0.012 16 0.011 8 0.015 21 0.013 4 0.016 6 0.001 6 0.015
MP3         24 0.008   20 0.011       3 0.009 3 0.006 3 0.010 3 0.006 3 0.007         4 0.008 4 0.007    
MP3=FULL   3 0.024 3 0.006 3 0.031 20 0.009 3 0.014 13 0.013 3 0.002 3 0.010 3 0.011 3 0.011 3 0.006 3 0.012 3 0.004 3 0.011   3 0.007 3 0.012   4 0.012 4 0.013    
MP4 2 0.000 16 0.038     23 0.009     20 0.012 8 0.007   3 0.006 4 0.004 3 0.007 4 0.011 19 0.008   4 0.013 4 0.003   4 0.006 4 0.005    
MP4=FULL   4 0.032     4 0.005       4 0.007   3 0.008   3 0.009 4 0.009 4 0.007   4 0.012 4 0.008   4 0.010 4 0.010    
B2PLYP 4 0.016 4 0.022 4 0.005 4 0.028 27 0.008 4 0.005 4 0.005 4 0.004 4 0.004 7 0.006 3 0.008 4 0.004 3 0.008 4 0.011 26 0.008   4 0.011 7 0.006   4 0.007 4 0.007    
B2PLYP=FULL 4 0.016 4 0.021 4 0.005 4 0.028 4 0.005 4 0.005 4 0.006 4 0.004 4 0.004 4 0.005 3 0.009 4 0.004 3 0.009 4 0.011 4 0.005   4 0.010 4 0.006   4 0.008 4 0.008    
B2PLYP=FULLultrafine 3 0.018 3 0.019 3 0.006 3 0.024 13 0.009 3 0.006 3 0.006 3 0.003 3 0.005 3 0.006 3 0.009 3 0.001 3 0.009 3 0.008 3 0.006   3 0.008 3 0.006          
Configuration interaction CID   8 0.036 8 0.006 8 0.043 24 0.008     24 0.008     3 0.011   3 0.012 3 0.004 11 0.008         4 0.010 4 0.010    
CISD   16 0.038 8 0.006 8 0.045 24 0.008     8 0.007     3 0.011   3 0.011 3 0.005 11 0.008         4 0.010 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 Def2TZVPP 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
Quadratic configuration interaction QCISD 2 0.002 24 0.041 17 0.037 9 0.044 30 0.010 17 0.008 23 0.008 24 0.012 19 0.008 11 0.006 3 0.007 4 0.004 3 0.008 24 0.015 23 0.005   4 0.013 7 0.005   10 0.005 4 0.005    
QCISD(T)         24 0.013 11 0.008 11 0.008 20 0.014     3 0.005 4 0.004 3 0.006 16 0.016 16 0.006   8 0.018 8 0.005   4 0.005 4 0.004    
QCISD(T)=FULL         3 0.004   3 0.010       3 0.006   3 0.008 3 0.008 3 0.007 3 0.010 3 0.011 3 0.007 3 0.011 3 0.010 3 0.010    
QCISD(TQ)         3 0.004   3 0.009       3 0.005   3 0.006 3 0.010 3 0.002 3 0.005 3 0.013 3 0.001          
QCISD(TQ)=FULL         3 0.004   3 0.010       3 0.006   3 0.008 3 0.009 3 0.007 3 0.010 3 0.011 3 0.007          
Coupled Cluster CCD 2 0.002 17 0.039 9 0.007 9 0.048 30 0.009 17 0.009 17 0.009 24 0.011 8 0.007 8 0.006 3 0.008 4 0.004 3 0.009 24 0.015 17 0.006   8 0.015 8 0.005   4 0.007 4 0.006 6 0.006 6 0.008
CCSD         30 0.010 11 0.009 11 0.009 20 0.204   6 0.007 3 0.007 4 0.004 3 0.008 12 0.014 18 0.005 4 0.006 4 0.013 7 0.005 4 0.006 4 0.006 4 0.006    
CCSD=FULL         7 0.006         6 0.009 3 0.009 4 0.004 3 0.010 4 0.009 7 0.009 4 0.011 4 0.012 7 0.010 3 0.013 4 0.010 4 0.011    
CCSD(T)   3 0.053     23 0.013 20 0.008 11 0.008 20 0.013 6 0.006 3 0.005 6 0.006 4 0.004 3 0.006 16 0.016 16 0.006 7 0.004 8 0.018 8 0.005 4 0.004 16 0.006 4 0.004 6 0.009 6 0.005
CCSD(T)=FULL         11 0.011           3 0.007 4 0.004 3 0.009 7 0.010 7 0.006 7 0.007 4 0.013 4 0.006 7 0.008 7 0.006 4 0.009 6 0.008 6 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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ

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         24 0.026 24 0.008 24 0.024 24 0.008 24 0.014 24 0.011
density functional B1B95         20 0.050 16 0.028        
B3LYP         24 0.053 24 0.027 24 0.051 24 0.027 24 0.039 24 0.032
wB97X-D         3 0.033 3 0.012 3 0.034 3 0.013 3 0.021 3 0.015
Moller Plesset perturbation MP2         24 0.048 24 0.021 24 0.045 24 0.019 24 0.030 24 0.026
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.