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Comparison of experiment and theory for rPN

Species with coordinate rPN
Species Name
PN Phosphorus mononitride
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 0.077
PM6 1 0.013
composite G2 1 0.036
G3 1 0.036
G3B3 1 0.004
G4 1 0.009
CBS-Q 1 0.037

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
hartree fock HF 1 0.032 1 0.020 1 0.029 1 0.019 2 0.036 1 0.036 1 0.036 1 0.040 1 0.040 1 0.041 1 0.045 1 0.033 1 0.028 1 0.038 1 0.043 1 0.026 1 0.037 1 0.043 1 0.043
density functional LSDA 1 0.037 1 0.066 1 0.017 1 0.067 1 0.009 1 0.009 1 0.008 1 0.002 1 0.002 1 0.001     1 0.017 1 0.001   1 0.016      
SVWN   1 0.066     1 0.009   1 0.008         1 0.008              
BLYP 1 0.050 1 0.081 1 0.032 1 0.083 2 0.018 1 0.024   1 0.018 1 0.018 1 0.015     1 0.031 1 0.016   1 0.030      
B1B95 1 0.021 1 0.054 1 0.006 1 0.055 1 0.004 1 0.002 1 0.003 1 0.007 1 0.007 1 0.008     1 0.005 1 0.009   1 0.004 1 0.013    
B3LYP 1 0.026 1 0.060 1 0.012 1 0.061 1 0.004 1 0.004 1 0.003 1 0.002   1 0.004 1 0.010 1 0.004 1 0.011 1 0.003 1 0.008 1 0.011 1 0.003 1 0.008 1 0.008
B3LYPultrafine         1 0.004                       1 0.008    
B3PW91   1 0.059 1 0.010 1 0.059 1 0.002 1 0.002 1 0.001 1 0.003   1 0.005     1 0.009 1 0.004   1 0.010 1 0.009    
mPW1PW91   1 0.055   1 0.055 1 0.002 1 0.002 1 0.003 1 0.007 1 0.007 1 0.009     1 0.005 1 0.007   1 0.006      
M06-2X     1 0.013   1 0.010         1 0.019       1 0.017     1 0.017    
PBEPBE   1 0.079     1 0.021 1 0.021 1 0.020 1 0.016 1 0.016 1 0.014 1 0.007     1 0.014     1 0.014   1 0.009
PBEPBEultrafine         1 0.021                            
PBE1PBE         1 0.001                            
HSEh1PBE   1 0.057     1 0.001   1 0.001             1 0.006          
TPSSh         1 0.000   1 0.000     1 0.006       1 0.004          
wB97X-D     1 0.004   1 0.011   1 0.011   1 0.015     1 0.010 1 0.011 1 0.015     1 0.015    
B97D3   1 0.050     1 0.005       1 0.001               1 0.000    
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
Moller Plesset perturbation MP2   1 0.154 1 0.061 1 0.165 3 0.031 1 0.046 1 0.045 2 0.028 1 0.037 2 0.027   1 0.049 1 0.058 2 0.028 1 0.029 1 0.061 2 0.029 1 0.029 1 0.031
MP2=FULL   1 0.155     2 0.034 1 0.045 1 0.044 1 0.036   1 0.010     1 0.058 1 0.012 1 0.024 1 0.060 1 0.011   1 0.025
MP3         1 0.005   1 0.008                        
MP3=FULL         1 0.008                            
MP4         1 0.047     1 0.040           1 0.044          
B2PLYP         1 0.006         1 0.000       1 0.002     1 0.002    
Configuration interaction CID         1 0.005     1 0.012                      
CISD         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
Quadratic configuration interaction QCISD   1 0.084     2 0.010   1 0.012 1 0.005 1 0.005 1 0.004     1 0.023 1 0.002     1 0.002   1 0.000
QCISD(T)         1 0.023     1 0.015                      
Coupled Cluster CCD         2 0.005     1 0.001         1 0.017            
CCSD         2 0.008     1 0.003   1 0.005       1 0.003     1 0.003    
CCSD=FULL         1 0.002         1 0.008       1 0.006     1 0.008    
CCSD(T)   1 0.092     1 0.022 1 0.022 1 0.021 1 0.014 1 0.014   1 0.007     1 0.016         1 0.011
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

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B1B95 1 0.065 1 0.013        
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.