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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 5 0.057
PM3 19 0.088
PM6 17 0.036
composite G2 19 0.016
G3 19 0.016
G3B3 16 0.012
G3MP2 3 0.018
G4 15 0.010
CBS-Q 19 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 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 17 0.038 19 0.008 19 0.017 19 0.011 41 0.016 19 0.014 19 0.014 19 0.013 19 0.012 18 0.014 18 0.015 16 0.008 19 0.006 19 0.012 19 0.014 19 0.005 19 0.012 19 0.014 17 0.014 4 0.014 6 0.003 6 0.015
ROHF   3 0.011 3 0.019   3 0.018 3 0.016 3 0.017 3 0.016         3 0.005 3 0.014                
density functional LSDA 16 0.012 19 0.045 19 0.020 16 0.053 16 0.023 19 0.022 19 0.021 16 0.023 19 0.021 19 0.019   1 0.025 19 0.031 19 0.019   19 0.029 2 0.019   4 0.011 4 0.010    
SVWN   16 0.049     14 0.023 1 0.024 16 0.022 1 0.023 1 0.022 1 0.021   15 0.024 1 0.034 1 0.020   1 0.032 1 0.020   4 0.011 4 0.010    
BLYP 17 0.009 19 0.047 19 0.021 19 0.053 34 0.023 19 0.023 19 0.022 19 0.023 19 0.021 18 0.020   1 0.026 19 0.034 19 0.019   16 0.030     4 0.011 4 0.010    
B1B95 19 0.013 19 0.026 19 0.008 19 0.031 19 0.008 19 0.009 19 0.008 19 0.009 19 0.009 19 0.009   1 0.009 19 0.017 19 0.008 1 0.002 19 0.014 8 0.006 1 0.001 4 0.006 4 0.006    
B3LYP 19 0.011 19 0.032 19 0.010 19 0.037 19 0.011 19 0.011 19 0.010 19 0.011 5 0.007 18 0.010 16 0.009 16 0.014 19 0.021 19 0.010 16 0.009 19 0.019 19 0.009 19 0.008 17 0.009 4 0.004 6 0.013 6 0.002
B3LYPultrafine         19 0.011   5 0.016           1 0.024 13 0.011   1 0.022 15 0.010   4 0.004 4 0.004    
B3PW91 6 0.009 19 0.032 19 0.010 19 0.035 19 0.010 19 0.011 19 0.010 19 0.011 5 0.007 18 0.010   1 0.015 19 0.020 19 0.010   16 0.018 6 0.004   4 0.004 4 0.004    
mPW1PW91 8 0.014 19 0.028 6 0.005 19 0.032 19 0.008 19 0.009 19 0.008 19 0.009 19 0.009 18 0.009   1 0.012 19 0.017 19 0.009   17 0.016 1 0.008   4 0.004 4 0.004    
M06-2X 1 0.014 1 0.024 16 0.008 1 0.031 16 0.007 1 0.004 1 0.003 1 0.002 1 0.002 7 0.007   1 0.005 1 0.014 7 0.007   1 0.013 7 0.007   4 0.009 4 0.009    
PBEPBE 5 0.010 19 0.047 3 0.023 3 0.056 19 0.023 19 0.022 19 0.021 19 0.023 19 0.022 18 0.020 12 0.019 1 0.027 19 0.032 19 0.020 1 0.017 2 0.033 16 0.021 1 0.017 5 0.014 4 0.012    
PBEPBEultrafine         31 0.023               1 0.035 1 0.023   1 0.034 1 0.022   4 0.013 4 0.012    
PBE1PBE 1 0.004 1 0.009 1 0.009 1 0.038 16 0.010 1 0.010 1 0.010 1 0.011 1 0.010 1 0.010   1 0.014 1 0.022 1 0.010   1 0.020 1 0.010   4 0.004 4 0.004    
HSEh1PBE 1 0.003 16 0.032 1 0.009 1 0.039 16 0.011 1 0.011 16 0.010 1 0.011 1 0.011 1 0.010   1 0.014 1 0.022 16 0.011   1 0.021 1 0.010   4 0.004 4 0.004    
TPSSh         15 0.009   15 0.009     15 0.009       15 0.009         4 0.004 4 0.004    
wB97X-D     16 0.008   16 0.008   16 0.008   16 0.008     16 0.010 16 0.008 16 0.009     16 0.009          
B97D3   16 0.035     16 0.018       16 0.016               16 0.014          
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 cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 6 0.017 19 0.025 19 0.009 19 0.032 40 0.007 19 0.013 39 0.013 34 0.008 19 0.011 19 0.059   16 0.008 19 0.010 24 0.009 3 0.005 19 0.011 25 0.009 3 0.005 17 0.011 4 0.010 6 0.002 6 0.012
MP2=FULL 6 0.020 19 0.025 3 0.003 3 0.039 25 0.006 19 0.014 19 0.014 19 0.008 5 0.010 8 0.012   1 0.000 19 0.009 9 0.012 3 0.010 9 0.012 10 0.013 2 0.011 17 0.014 4 0.016 6 0.001 6 0.015
MP3         19 0.006   15 0.012                       4 0.008 4 0.007    
MP3=FULL         15 0.008   13 0.013                       4 0.012 4 0.013    
MP4 2 0.000 11 0.034     18 0.006     18 0.011 2 0.001     1 0.005 1 0.016 13 0.009   1 0.019 1 0.005   4 0.006 4 0.005    
MP4=FULL   1 0.041     1 0.010       1 0.000       1 0.015 1 0.000   1 0.017 1 0.000   4 0.010 4 0.010    
B2PLYP 1 0.007 1 0.031 1 0.002 1 0.037 22 0.007 1 0.003 4 0.005 1 0.006 1 0.003 7 0.006   1 0.007 1 0.017 21 0.008   1 0.016 7 0.006   4 0.007 4 0.007    
B2PLYP=FULL 1 0.007 4 0.021 1 0.002 1 0.037 4 0.005 1 0.002 4 0.006 1 0.006 1 0.003 1 0.003   1 0.007 1 0.016 1 0.002   1 0.016 1 0.002   4 0.008 4 0.008    
B2PLYP=FULLultrafine         13 0.009                                  
Configuration interaction CID   2 0.039 2 0.002 2 0.046 19 0.006     19 0.006           9 0.009         4 0.010 4 0.010    
CISD   11 0.033 2 0.003 2 0.047 19 0.006     2 0.007           9 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 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 19 0.038 12 0.036 3 0.034 25 0.009 12 0.008 18 0.008 19 0.011 11 0.009 8 0.006   1 0.006 19 0.014 18 0.005   1 0.018 7 0.005   6 0.005 4 0.005    
QCISD(T)         19 0.011 9 0.009 9 0.009 18 0.013       1 0.007 11 0.013 11 0.004   2 0.020 2 0.006   4 0.005 4 0.004    
QCISD(T)=FULL                                     3 0.010 3 0.010    
Coupled Cluster CCD 2 0.002 12 0.035 3 0.006 3 0.050 25 0.008 12 0.009 12 0.010 19 0.009 2 0.000 2 0.001   1 0.005 19 0.013 12 0.005   2 0.017 2 0.003   4 0.007 4 0.006 6 0.006 6 0.008
CCSD         25 0.008 9 0.010 9 0.010 18 0.215   6 0.007   1 0.006 10 0.011 16 0.005 1 0.000 1 0.018 7 0.005 1 0.001 4 0.006 4 0.006    
CCSD=FULL         7 0.006         6 0.009   1 0.005 1 0.015 7 0.009 1 0.004 1 0.016 7 0.010   4 0.010 4 0.011    
CCSD(T)   1 0.051     19 0.011 18 0.008 9 0.009 18 0.012 1 0.004   1 0.004 1 0.007 11 0.013 11 0.004 2 0.002 2 0.020 2 0.006 1 0.003 11 0.005 4 0.004 6 0.009 6 0.005
CCSD(T)=FULL         8 0.008             1 0.007 7 0.010 7 0.006 2 0.003 1 0.019 1 0.001 2 0.004 5 0.008 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 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)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 19 0.022 19 0.007 19 0.021 19 0.007 19 0.010 19 0.008
density functional B1B95 18 0.048 14 0.027        
B3LYP 19 0.049 19 0.026 19 0.048 19 0.025 19 0.036 19 0.030
Moller Plesset perturbation MP2 19 0.045 19 0.020 19 0.042 19 0.018 19 0.027 19 0.023
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.