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Comparison of experiment and theory for rPBr

Species with coordinate rPBr
Species Name
PBr3 Phosphorus tribromide
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 3 0.001
G3 3 0.011
G3B3 3 0.058
G4 3 0.044
CBS-Q 3 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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
density functional LSDA 3 0.039 3 0.030 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  
SVWN   3 0.158     3 0.000 3 0.000 3 0.001 3 0.019 3 0.019 3 0.024   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 0.025 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 0.010 3 0.114 3 0.004 3 0.004 3 0.004 3 0.021 3 0.021 6 0.016 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 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 0.020 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         3 0.023   3 0.021     3 0.005     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 0.069             3 0.054  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 3 0.129   3 0.131   3 0.178 3 0.145
density functional B3LYP 3 0.184   3 0.184   3 0.223 3 0.191
Moller Plesset perturbation MP2 3 0.196   3 0.197   3 0.234 3 0.207
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.