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
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XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities
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IV.D.4. (XII.A.2.)

Comparison of experiment and theory for rPBr

Species with coordinate rPBr
Species Name
PBr3 Phosphorus tribromide
PBr Phosphorus monobromide
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 3 0.120
PM3 3 0.070
PM6 3 0.025
composite G2 4 0.015
G3 4 0.020
G3B3 4 0.055
G4 4 0.041
CBS-Q 4 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 daug-cc-pVTZ
hartree fock HF 3 0.010 3 0.166 3 0.021 3 0.112 3 0.001 3 0.001 3 0.000 3 0.012 3 0.012 3 0.017   3 0.016 3 0.019 3 0.005 3 0.001 3 0.022 3 0.006 3 0.001 3 0.006
density functional LSDA 3 0.039   3 0.030 3 0.115 3 0.000 3 0.000 3 0.001 3 0.019 3 0.019 3 0.024   3 0.017 3 0.021 3 0.003   3 0.022 3 0.003    
BLYP 3 0.084 3 0.227 3 0.033 3 0.185 6 0.069 3 0.064 3 0.067 3 0.089 3 0.089 3 0.043   3 0.088 3 0.088 3 0.073          
B1B95 3 0.035   3 0.025 3 0.117 3 0.001 3 0.001 3 0.001 3 0.017 3 0.017 3 0.021   3 0.016 3 0.020 3 0.004   3 0.021 6 0.005    
B3LYP 3 0.057 3 0.194 3 0.004 3 0.149 3 0.032 3 0.032 3 0.034 3 0.053 3 0.053 3 0.012   3 0.052 3 0.054 3 0.039 3 0.034 3 0.056 3 0.039 3 0.034  
B3LYPultrafine         3 0.032               3 0.054 3 0.039   3 0.056 3 0.039    
B3PW91 3 0.046 3 0.177 3 0.012 3 0.130 3 0.013 3 0.013 3 0.014 3 0.031 3 0.031 3 0.007   3 0.031 3 0.034 3 0.018     3 0.024    
mPW1PW91 3 0.039 3 0.169 3 0.018 3 0.122 3 0.006 3 0.006 3 0.006 3 0.023 3 0.023 3 0.014   3 0.023 3 0.026 3 0.011   3 0.028 3 0.012    
M06-2X 3 0.026 3 0.166 6 0.013 3 0.114 3 0.004 3 0.004 3 0.004 3 0.021 3 0.021 6 0.016 4 0.006 3 0.023 3 0.023 6 0.013   3 0.026 6 0.013    
PBEPBE 3 0.062 3 0.197 3 0.004 3 0.153 3 0.032 3 0.032 3 0.033 3 0.054 3 0.054 3 0.011 1 0.020 3 0.053 3 0.054 3 0.038   3 0.055 3 0.039    
PBEPBEultrafine         3 0.031               3 0.054 3 0.038   3 0.055 3 0.039    
PBE1PBE 3 0.036   3 0.020 3 0.121 3 0.004 3 0.004 3 0.004 3 0.021 3 0.021 3 0.016   3 0.021 3 0.024 3 0.009   3 0.026 3 0.010    
HSEh1PBE 3 0.038 3 0.171 3 0.017 3 0.125 3 0.007 3 0.007 3 0.008 3 0.025 3 0.025 3 0.013   3 0.025 3 0.028 3 0.013   3 0.029 3 0.013    
TPSSh         4 0.021   3 0.021     3 0.005     1 0.035 3 0.028          
wB97X-D     3 0.027   3 0.002   3 0.002   3 0.024     3 0.025 3 0.002 3 0.010     3 0.010    
B97D3   3 0.090     3 0.049   3 0.049   3 0.069   3 0.048 3 0.063   3 0.054     3 0.049   4 0.046
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 3 0.042 3 0.214 3 0.016 3 0.167 6 0.019 3 0.014 3 0.014 6 0.023 3 0.019 6 0.022   3 0.021 3 0.029 3 0.000 3 0.014 3 0.036 6 0.001 3 0.015  
MP2=FULL 3 0.041 3 0.214 3 0.018 3 0.167 3 0.012 3 0.009 3 0.010 3 0.016 3 0.016 6 0.042   3 0.021 3 0.028 3 0.010 3 0.018 3 0.035 6 0.017 3 0.022  
MP3         3 0.021   3 0.028                        
MP3=FULL         3 0.022   3 0.022                        
MP4   3 0.234     3 0.026       3 0.035     3 0.038 3 0.045 3 0.016          
MP4=FULL   3 0.235     3 0.021       3 0.033       3 0.043 3 0.008   3 0.051      
B2PLYP         3 0.030         3 0.002       3 0.029     3 0.029    
B2PLYP=FULLultrafine         4 0.022               4 0.042 4 0.020     4 0.019    
Configuration interaction CID   3 0.204 3 0.019 3 0.155 3 0.008     3 0.015                      
CISD   3 0.207 3 0.018 3 0.157 3 0.008     3 0.016                      
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   3 0.232 3 0.007 3 0.181 6 0.027 3 0.023 3 0.024 3 0.030 3 0.030 6 0.010   3 0.033 3 0.040 6 0.013   3 0.046 6 0.010    
QCISD(T)         3 0.027             3 0.040 3 0.046 3 0.016   3 0.053 3 0.016    
Coupled Cluster CCD   3 0.225 3 0.010 3 0.175 6 0.024 3 0.020 3 0.021 3 0.027 3 0.027 3 0.012   3 0.029 3 0.037 3 0.008   3 0.042 3 0.006    
CCSD         6 0.026         3 0.013   3 0.032 3 0.039 6 0.011   3 0.044 6 0.009    
CCSD=FULL         6 0.020         3 0.035     3 0.037 6 0.002     3 0.007    
CCSD(T)         3 0.026             3 0.039 3 0.045 3 0.016   3 0.052 3 0.015    
CCSD(T)=FULL         3 0.022             3 0.038 3 0.044     3 0.050 3 0.001    
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 3 0.129   3 0.131   3 0.178 3 0.145     3 0.002
density functional B3LYP 3 0.184   3 0.184   3 0.223 3 0.191     3 0.039
PBEPBE                 3 0.038
Moller Plesset perturbation MP2 3 0.196   3 0.197   3 0.234 3 0.207     3 0.010
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.