return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Comparison of experiment and theory for rFI

Species with coordinate rFI
Species Name
IF Iodine monofluoride
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

rms differences (calculated - experiment) in Å
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-311G* Def2TZVPP
hartree fock HF 1 0.020 1 0.001   1 0.015 1 0.054
density functional LSDA 1 0.076 1 0.021   1 0.041  
BLYP 1 0.129 1 0.064   1 0.090  
B1B95   1 0.025   1 0.042  
B3LYP 1 0.091 1 0.041   1 0.061 1 0.014
B3LYPultrafine 1 0.091 1 0.040   1 0.064  
B3PW91 1 0.081 1 0.033   1 0.052  
mPW1PW91 1 0.073 1 0.028   1 0.045  
M06-2X 1 0.060 2 0.021   1 0.045  
PBEPBE 1 0.111 1 0.050   1 0.074 1 0.027
PBEPBEultrafine 1 0.112 1 0.049   1 0.078  
PBE1PBE   1 0.027   1 0.045  
HSEh1PBE 1 0.076 1 0.030   1 0.048  
wB97X-D   1 0.030      
B97D3 1 0.114        
3-21G 3-21G* 6-31G* 6-311G* Def2TZVPP
Moller Plesset perturbation MP2 1 0.077 1 0.040 1 0.027 2 0.061 1 0.005
MP2=FULL 1 0.076 1 0.040   1 0.059  
MP4 1 0.089 1 0.049   1 0.070  
Configuration interaction CID 1 0.069 1 0.032   1 0.039  
CISD 1 0.075 1 0.035   1 0.042  
3-21G 3-21G* 6-31G* 6-311G* Def2TZVPP
Quadratic configuration interaction QCISD 1 0.087 1 0.046   1 0.061  
QCISD(T) 1 0.094 1 0.052   1 0.069  
Coupled Cluster CCD 1 0.077 1 0.039   1 0.052  
CCSD 1 0.086 1 0.045   1 0.058  
CCSD(T) 1 0.095 1 0.052   1 0.069  
CCSD(T)=FULL 1 0.094 1 0.051   1 0.069  
3-21G 3-21G* 6-31G* 6-311G* Def2TZVPP

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1 0.054   1 0.051   1 0.039 1 0.055
density functional LSDA         1 0.111   1 0.109   1 0.096 1 0.109
BLYP         1 0.142   1 0.140      
B1B95         1 0.096   1 0.094   1 0.087 1 0.099
B3LYP         1 0.111   1 0.109   1 0.099 1 0.112
B3LYPultrafine         1 0.109   1 0.107   1 0.097 1 0.112
B3PW91         1 0.105   1 0.103   1 0.094 1 0.107
mPW1PW91         1 0.098   1 0.095   1 0.087 1 0.100
M06-2X         1 0.077   1 0.076   1 0.070 1 0.085
PBEPBE         1 0.130   1 0.128   1 0.122 1 0.134
PBEPBEultrafine         1 0.129   1 0.126   1 0.120 1 0.134
PBE1PBE         1 0.097   1 0.095   1 0.087 1 0.100
HSEh1PBE         1 0.099   1 0.097   1 0.089 1 0.102
Moller Plesset perturbation MP2         1 0.119   1 0.115   1 0.105 1 0.120
MP2=FULL         1 0.119   1 0.115   1 0.105 1 0.120
MP4         1 0.134   1 0.129   1 0.115 1 0.131
Configuration interaction CID         1 0.108   1 0.101   1 0.090 1 0.106
CISD         1 0.117   1 0.108   1 0.097 1 0.113
Quadratic configuration interaction QCISD         1 0.129   1 0.121   1 0.109 1 0.125
QCISD(T)         1 0.131   1 0.124   1 0.112 1 0.128
Coupled Cluster CCD         1 0.115   1 0.109   1 0.097 1 0.113
CCSD         1 0.125   1 0.117   1 0.106 1 0.122
CCSD(T)         1 0.131   1 0.124   1 0.112 1 0.128
CCSD(T)=FULL         1 0.131   1 0.124   1 0.112 1 0.128
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.