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
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.D.4. (XII.A.2.)

Comparison of experiment and theory for aFCI

Species with coordinate aFCI
Species Name
CH2FI fluoroiodomethane
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
STO-3G 3-21G 3-21G* 6-31G* 6-311G* 6-311G**
hartree fock HF 2.11 0.81 0.41   0.14 0.01
density functional LSDA         0.54 0.61
BLYP 3.51 0.61 0.41   0.54 0.71
B1B95 3.41 0.21 0.21   0.34 0.41
B3LYP 3.31 0.21 0.21   0.34 0.51
B3LYPultrafine   0.21     0.61 0.51
B3PW91 3.41 0.51 0.51   0.44 0.61
mPW1PW91 3.31 0.31 0.31   0.44 0.51
M06-2X 2.71 0.61 0.34   0.14 0.11
PBEPBE 3.71 0.71 0.61   0.54 0.81
PBEPBEultrafine   0.71     0.81 0.81
PBE1PBE 3.31 0.21 0.21   0.44 0.51
HSEh1PBE 3.31 0.31 0.31   0.61 0.51
TPSSh 3.51 0.51 0.31   0.51 0.41
wB97X-D 3.31 0.31 0.84   0.61 0.51
B97D3 3.51 0.84 0.61   0.91 0.81
STO-3G 3-21G 3-21G* 6-31G* 6-311G* 6-311G**
Moller Plesset perturbation MP2 2.61 0.21 0.11 0.73 0.34 0.51
MP2=FULL 2.61 0.21 0.11   0.34 0.61
MP3         0.31 0.41
MP3=FULL   0.41 0.41   0.31 0.41
MP4   0.21     0.51 0.51
MP4=FULL   0.21     0.61 0.51
B2PLYP 2.91 0.01 0.01   0.51 0.41
B2PLYP=FULL 2.91 0.01 0.01   0.51 0.41
B2PLYP=FULLultrafine 2.91 0.01 0.01   0.51 0.41
Configuration interaction CID   0.51 0.31   0.24 0.31
CISD   0.41 0.31   0.24 0.41
STO-3G 3-21G 3-21G* 6-31G* 6-311G* 6-311G**
Quadratic configuration interaction QCISD   0.41 0.31   0.24 0.41
QCISD(T)         0.41 0.41
QCISD(T)=FULL         0.41 0.41
Coupled Cluster CCD   0.51 0.41   0.24 0.41
CCSD         0.31 0.41
CCSD=FULL         0.41 0.41
CCSD(T)         0.41 0.41
CCSD(T)=FULL         0.41 0.51
STO-3G 3-21G 3-21G* 6-31G* 6-311G* 6-311G**

rms differences (calculated - experiment) in degrees
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 1.14   1.14   1.14 1.04 0.11   0.14
density functional LSDA             0.51    
BLYP             0.61   0.71
B1B95             0.41   0.51
B3LYP 0.94   0.94   0.94 0.84 0.41   0.54
B3LYPultrafine             0.41   0.51
B3PW91             0.61   0.71
mPW1PW91             0.51   0.61
M06-2X             0.11   0.11
PBEPBE             0.71   0.84
PBEPBEultrafine             0.71   0.81
PBE1PBE             0.51   0.61
HSEh1PBE             0.51   0.61
TPSSh             0.41   0.51
wB97X-D 0.01   0.01   0.31 0.31 0.41   0.61
B97D3             0.71   0.81
Moller Plesset perturbation MP2 1.44   1.34   1.34 1.34 0.41   0.74
MP2=FULL             0.51   0.41
MP3             0.41   0.31
MP3=FULL             0.41   0.41
MP4             0.51   0.31
MP4=FULL             0.51   0.41
B2PLYP             0.41   0.41
B2PLYP=FULL             0.41   0.41
B2PLYP=FULLultrafine             0.41   0.41
Configuration interaction CID             0.31   0.31
CISD             0.31   0.31
Quadratic configuration interaction QCISD             0.31   0.31
QCISD(T)             0.41   0.31
QCISD(T)=FULL             0.41   0.31
Coupled Cluster CCD             0.31   0.31
CCSD             0.31   0.31
CCSD=FULL             0.31   0.41
CCSD(T)             0.41   0.31
CCSD(T)=FULL             0.41   0.31
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.