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Comparison of experiment and theory for aFCI

Species with coordinate aFCI
Species Name
CF3I trifluoroiodomethane
The small subscript is the number of angles with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in degrees
Methods with predefined basis sets

rms differences (calculated - experiment) in degrees
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-311G*
hartree fock HF       0.13
density functional LSDA       0.43
SVWN       0.43
BLYP       0.33
B1B95       0.23
B3LYP       0.23
B3PW91       0.23
mPW1PW91       0.23
M06-2X       0.13
PBEPBE       0.43
PBE1PBE       0.33
wB97X-D   0.93    
B97D3 0.83      
3-21G 3-21G* 6-31G* 6-311G*
Moller Plesset perturbation MP2     0.73 0.13
MP2=FULL       0.23
Configuration interaction CID       0.03
CISD       0.03
3-21G 3-21G* 6-31G* 6-311G*
Quadratic configuration interaction QCISD       0.03
Coupled Cluster CCD       0.03
3-21G 3-21G* 6-31G* 6-311G*

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
hartree fock HF 1.33   1.23   1.33 1.23
density functional B3LYP 1.03   1.03   1.03 0.93
Moller Plesset perturbation MP2 1.63   1.53   1.53 1.53
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.