National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.D.4. (XII.A.2.)

Comparison of experiment and theory for rOP

Species with coordinate rOP
Species Name
PO Phosphorus monoxide
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 0.046
PM3 2 0.017
composite G2 1 0.012
G3 1 0.012
G3B3 1 0.036
G4 1 0.024
CBS-Q 1 0.012

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 daug-cc-pVTZ
hartree fock HF 1 0.038 1 0.070 1 0.004 1 0.093 1 0.012 1 0.012 1 0.015 1 0.021 1 0.021 1 0.028   1 0.007 1 0.009 1 0.023 1 0.031 1 0.008 1 0.028 1 0.035 1 0.028
density functional LSDA 1 0.102 1 0.052 1 0.052 1 0.144 1 0.035 1 0.035 1 0.023 1 0.024 1 0.024 1 0.012     1 0.057 1 0.018 1 0.006 1 0.042 1 0.006 1 0.003  
BLYP 1 0.125 1 0.153 1 0.080 1 0.173 2 0.044 1 0.062 1 0.049 1 0.053 1 0.053 1 0.038     1 0.083 1 0.045          
B1B95 1 0.084   1 0.042 1 0.132 1 0.025 1 0.025 1 0.015 1 0.015 1 0.015 1 0.006     1 0.045 1 0.010 1 0.000 1 0.035 1 0.001 1 0.008  
B3LYP 1 0.098 1 0.124 1 0.053 1 0.144 1 0.036 1 0.036 1 0.027 1 0.027 1 0.027 1 0.015   1 0.039 1 0.057 1 0.020 1 0.010 1 0.046 1 0.011 1 0.002  
B3LYPultrafine         1 0.036                            
B3PW91 1 0.094 1 0.120 1 0.049 1 0.139 1 0.031 1 0.031 1 0.021 1 0.021 1 0.021 1 0.011     1 0.052 1 0.015          
mPW1PW91 1 0.088 1 0.114 1 0.043 1 0.133 1 0.025 1 0.025 1 0.016 1 0.016 1 0.016 1 0.006     1 0.046 1 0.010          
M06-2X     1 0.036   1 0.021           1 0.006                
PBEPBE 1 0.118 1 0.146 1 0.072 1 0.165 1 0.054 1 0.054 1 0.041 1 0.043 1 0.043 1 0.032     1 0.075 1 0.036 1 0.025     1 0.015  
PBE1PBE         1 0.026                            
HSEh1PBE   1 0.116     1 0.027   1 0.018             1 0.012          
TPSSh         1 0.010   1 0.017     1 0.022       1 0.019          
wB97X-D     1 0.003   1 0.015   1 0.021   1 0.022     1 0.014 1 0.021 1 0.024     1 0.030    
B97D3   1 0.147     1 0.056   1 0.048   1 0.050   1 0.020 1 0.058   1 0.037     1 0.029   1 0.023
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 1 0.081 1 0.158 1 0.064 1 0.175 2 0.031 1 0.042 1 0.037 2 0.023 1 0.026 1 0.019   1 0.043 1 0.063 1 0.021 1 0.011 1 0.065 1 0.019 1 0.008  
MP2=FULL 1 0.081 1 0.158 1 0.063 1 0.175 1 0.041 1 0.041 1 0.035 1 0.025 1 0.025 1 0.014     1 0.061 1 0.018 1 0.007     1 0.003  
MP3         1 0.022   1 0.016                        
MP3=FULL         1 0.016                            
MP4   1 0.155     1 0.049       1 0.033         1 0.030          
B2PLYP         1 0.039                 1 0.020          
B2PLYP=FULLultrafine         1 0.039               1 0.061 1 0.022     1 0.015    
Configuration interaction CID   1 0.113 1 0.036 1 0.134 1 0.017     1 0.000                      
CISD   1 0.118 1 0.040 1 0.142 1 0.020     1 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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1 0.131 1 0.052 1 0.163 1 0.034 1 0.034 1 0.029 1 0.016 1 0.016 1 0.011     1 0.056 1 0.014          
QCISD(T)         1 0.041               1 0.065 1 0.023   1 0.065 1 0.020    
Coupled Cluster CCD   1 0.122 1 0.044 1 0.142 1 0.025 1 0.025 1 0.019 1 0.008 1 0.008 1 0.002     1 0.044 1 0.005   1 0.044 1 0.001    
CCSD         1 0.030                            
CCSD(T)                         1 0.062 1 0.021   1 0.062 1 0.017    
CCSD(T)=FULL         2 0.038                            
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 daug-cc-pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1 0.097 1 0.004 1 0.098 1 0.003 1 0.089 1 0.081     1 0.047
density functional B3LYP 1 0.148 1 0.047 1 0.147 1 0.048 1 0.142 1 0.129     1 0.027
PBEPBE                 1 0.020
Moller Plesset perturbation MP2 1 0.177 1 0.057 1 0.176 1 0.058 1 0.168 1 0.155     1 0.025
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.