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Comparison of experiment and theory for rPP

Species with coordinate rPP
Species Name
P2 Phosphorus diatomic
P4 Phosphorus tetramer
P2H4 H2PPH2
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 2 0.235
PM3 10 0.095
PM6 9 0.081
composite G2 10 0.036
G3 10 0.036
G3B3 10 0.013
G4 9 0.037
CBS-Q 10 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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 10 0.062 10 0.165 10 0.045 10 0.122 19 0.044 10 0.036 10 0.036 10 0.037 10 0.037 10 0.035 9 0.036 9 0.026 10 0.020 10 0.032 10 0.037 10 0.018 10 0.032 4 0.041 1 0.036 8 0.035 1 0.042 2 0.028 2 0.042
density functional LSDA 10 0.013 10 0.168 10 0.024 10 0.141 10 0.010 10 0.010 10 0.010 10 0.010 10 0.010 10 0.015   1 0.010 10 0.014 10 0.012 1 0.005 10 0.015 2 0.001 1 0.005 1 0.005 1 0.006 1 0.006    
SVWN   10 0.174     8 0.010 1 0.012 9 0.010 1 0.004 1 0.004 1 0.002   9 0.031 1 0.017 1 0.001   1 0.018 1 0.001       1 0.006    
BLYP 10 0.028 10 0.220 10 0.025 10 0.190 19 0.038 10 0.042 10 0.042 10 0.042 10 0.042 10 0.032   1 0.034 10 0.056 10 0.034   9 0.058     1 0.027 1 0.018 1 0.018    
B1B95 10 0.023 10 0.166 10 0.033 10 0.131 10 0.021 10 0.019 10 0.018 10 0.019 10 0.019 10 0.021   1 0.004 10 0.006 10 0.021 1 0.019 10 0.005 2 0.013 1 0.019 1 0.009 1 0.017 1 0.017    
B3LYP 10 0.013 10 0.192 10 0.010 10 0.159 10 0.013 10 0.013 10 0.013 10 0.014 2 0.004 10 0.008 9 0.008 9 0.019 10 0.028 10 0.009 4 0.011 10 0.029 10 0.009 4 0.011 1 0.004 8 0.008 1 0.005    
B3LYPultrafine         10 0.013             1 0.010 1 0.015 2 0.019   1 0.017 9 0.037       1 0.005    
B3PW91 2 0.023 10 0.180 10 0.021 10 0.143 10 0.009 10 0.009 10 0.008 10 0.010 2 0.008 10 0.011   1 0.004 10 0.014 10 0.009   9 0.017     1 0.001 1 0.009 1 0.009    
mPW1PW91 2 0.027 10 0.174 2 0.014 10 0.136 10 0.013 10 0.013 10 0.012 10 0.014 10 0.014 10 0.016   1 0.000 10 0.009 10 0.013   9 0.011 1 0.008   1 0.006 1 0.014 1 0.014    
M06-2X 1 0.052 1 0.053 10 0.015 1 0.064 10 0.022 1 0.011 1 0.011 1 0.016 1 0.016 1 0.016   1 0.010 1 0.004 1 0.016   1 0.002 1 0.016   1 0.014 1 0.021 1 0.021    
PBEPBE 2 0.022 10 0.199 2 0.015 2 0.118 10 0.020 10 0.020 10 0.020 10 0.019 10 0.019 10 0.013 9 0.007 1 0.026 4 0.036 10 0.014 1 0.012 1 0.032 9 0.014 1 0.012 1 0.019 1 0.011 1 0.011    
PBEPBEultrafine         10 0.020             1 0.026 1 0.031 1 0.018   1 0.032 1 0.017       1 0.011    
PBE1PBE 1 0.039 1 0.008 1 0.008 1 0.076 9 0.036 1 0.000 1 0.000 1 0.006 1 0.006 1 0.007   1 0.001 1 0.006 1 0.006   1 0.008 1 0.007       1 0.013    
HSEh1PBE 1 0.038 10 0.172 1 0.007 1 0.078 9 0.014 1 0.002 10 0.034 1 0.005 1 0.005 1 0.006   1 0.002 1 0.008 10 0.035   1 0.009 1 0.006   1 0.004 1 0.012 1 0.012    
TPSSh   1 0.082 1 0.002 1 0.086 9 0.011 1 0.009 9 0.011 1 0.002   9 0.009   1 0.010 1 0.016 9 0.009   1 0.017 1 0.001       1 0.005    
wB97X-D     9 0.014   9 0.008   9 0.008   9 0.009     9 0.007 9 0.008 9 0.012     9 0.013            
B97D3   9 0.084     9 0.018       9 0.017               9 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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 2 0.076 10 0.273 10 0.029 10 0.234 19 0.023 10 0.022 12 0.020 19 0.019 10 0.016 10 0.017   10 0.023 10 0.036 10 0.015 9 0.015 10 0.044 4 0.025 3 0.020 1 0.041 8 0.013 1 0.027 8 0.033 2 0.026
MP2=FULL 2 0.075 10 0.274 2 0.018 2 0.210 10 0.022 10 0.022 10 0.022 10 0.016 2 0.024 2 0.019   1 0.045 10 0.034 9 0.017 9 0.018 8 0.043 3 0.024 2 0.014 1 0.038 8 0.024 1 0.016 8 0.031 2 0.020
MP3         10 0.008   9 0.009         1 0.008 1 0.020 1 0.001         1 0.008 1 0.005 1 0.004    
MP3=FULL         9 0.009   9 0.009         1 0.010 1 0.018 1 0.002             1 0.011    
MP4   2 0.186     10 0.019     3 0.027 2 0.025     1 0.045 1 0.056 3 0.030   1 0.060 1 0.036   1 0.042 1 0.029 1 0.029    
MP4=FULL   1 0.161     1 0.037       1 0.033       1 0.054 1 0.032   1 0.058 1 0.028       1 0.020    
B2PLYP 1 0.004 1 0.116 1 0.011 1 0.123 9 0.010 1 0.024 1 0.024 1 0.016 1 0.016 1 0.016   1 0.024 1 0.031 9 0.015   1 0.034 1 0.015   1 0.018 1 0.009 1 0.009    
B2PLYP=FULL 1 0.004 1 0.116 1 0.011 1 0.123 1 0.023 1 0.023 1 0.023 1 0.016 1 0.016 1 0.013   1 0.024 1 0.031 1 0.014   1 0.033 1 0.013       1 0.006    
B2PLYP=FULLultrafine         1 0.011                                    
Configuration interaction CID   2 0.114 2 0.019 2 0.111 10 0.021     4 0.015                         1 0.017    
CISD   2 0.119 2 0.017 2 0.114 10 0.020     2 0.017                         1 0.015    
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   10 0.244 2 0.006 2 0.141 10 0.011 2 0.013 4 0.013 10 0.008 9 0.006 2 0.007   1 0.021 4 0.028 2 0.006   1 0.033 1 0.008   1 0.018 1 0.002 1 0.002    
QCISD(T)         4 0.023     3 0.021       1 0.034 2 0.042 2 0.019   2 0.046 2 0.020   1 0.033 1 0.018 1 0.018    
Coupled Cluster CCD   2 0.141 2 0.009 2 0.134 10 0.011 2 0.008 2 0.008 4 0.009 2 0.009 2 0.006   1 0.015 4 0.027 2 0.007   2 0.024 2 0.007   1 0.013 1 0.004 1 0.003    
CCSD         9 0.011     3 0.011       1 0.018 1 0.028 1 0.006 1 0.004 1 0.031 1 0.006 1 0.004 1 0.016 1 0.000 1 0.000    
CCSD=FULL         1 0.013             1 0.019 1 0.026 1 0.002 1 0.007 1 0.029 1 0.001 1 0.007     1 0.009    
CCSD(T)   1 0.128     10 0.014 3 0.023 1 0.028 3 0.020 1 0.019   2 0.014 1 0.033 9 0.041 9 0.013 1 0.012 9 0.048 9 0.013 1 0.012 1 0.031 1 0.016 1 0.017 8 0.038 8 0.008
CCSD(T)=FULL         9 0.014             1 0.034 8 0.039 8 0.010 1 0.009 8 0.047 2 0.016 1 0.009 1 0.030 1 0.012 1 0.008 8 0.035 2 0.012
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(D+d)Z 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 10 0.117 10 0.012 10 0.121 10 0.016 10 0.151 10 0.153
density functional B1B95 9 0.159 8 0.032        
B3LYP 10 0.174 10 0.042 10 0.172 10 0.040 10 0.204 10 0.189
Moller Plesset perturbation MP2 10 0.238 10 0.051 10 0.233 10 0.046 10 0.269 10 0.262
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.