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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*
hartree fock HF 1 0.020 1 0.001   1 0.015
density functional LSDA 1 0.076 1 0.021   1 0.041
BLYP 1 0.129 1 0.064   1 0.090
B1B95 1 0.069 1 0.025   1 0.042
B3LYP 1 0.091 1 0.041   1 0.061
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 1 0.021   1 0.045
PBEPBE 1 0.111 1 0.050   1 0.074
PBEPBEultrafine 1 0.112 1 0.049   1 0.078
PBE1PBE 1 0.072 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*
Moller Plesset perturbation MP2 1 0.077 1 0.040 1 0.027 2 0.061
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*
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*

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 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.