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
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XOlder CCCBDB versions
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XIII Vibrations
XIVReaction data
XVEntropy data
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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 aFCO

Species with coordinate aFCO
Species Name
HFCO formyl fluoride
HFCO+ formyl fluoride cation
FCO Carbonyl fluoride
FCO+ Carbonyl fluoride cation
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 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 1.32 1.02 1.02 0.92 0.82 0.82 0.82 0.92 0.82 1.12 0.11 0.92 0.82 0.92 1.31 0.82 1.02 1.41 1.02
ROHF   1.61 1.61 1.31 1.31 1.31 1.41 1.41 1.41     1.51 1.31 1.51 1.61 1.41 1.61 1.61  
density functional LSDA 1.72 0.72 0.72 0.42 0.42 0.32 0.12 0.32 0.12 0.42   0.41 0.12 0.32   0.22 0.51    
BLYP 2.42 0.52 0.52 0.22 1.12 0.32 0.12 0.32 0.12 0.42   0.21 0.22 0.22          
B1B95 2.12 0.52 0.52 0.42 0.42 0.32 0.22 0.22 0.12 0.52   0.41 0.02 0.32   0.22 0.42    
B3LYP 2.22 0.62 0.62 0.32 0.21 0.32 0.22 0.32 0.12 0.52   0.32 0.02 0.32 0.51 0.32 0.42 0.61  
B3LYPultrafine   0.81     0.32 0.21 0.21 0.21       0.41 0.01 0.51   0.21 0.52    
B3PW91 2.02 0.72 0.72 0.42 0.52 0.42 0.32 0.42 0.32 0.62   0.61 0.22 0.52     0.11    
mPW1PW91 2.02 0.72 0.72 0.52 0.42 0.42 0.42 0.42 0.32 0.72   0.71 0.22 0.52   0.61 0.81    
M06-2X 3.01 0.51 0.42 0.21 0.22 0.21 0.21 0.21 0.21 0.42 0.21 0.41 0.11 0.42   0.21 0.52    
PBEPBE 2.12 0.72 0.72 0.42 0.52 0.42 0.22 0.32 0.22 0.52   0.51 0.12 0.32   0.31 0.42    
PBEPBEultrafine   1.01     0.52 0.21 0.31 0.21       0.51 0.01 0.51   0.31 0.61    
PBE1PBE 2.71 1.01 1.01 0.61 0.52 0.51 0.51 0.51 0.51 0.81   0.71 0.31 0.71   0.61 0.91    
HSEh1PBE 2.71 0.72 1.01 0.61 0.52 0.51 0.42 0.51 0.51 0.81   0.71 0.31 0.52   0.61 0.91    
TPSSh   0.81 0.81 0.31 0.42 0.21 0.12 0.11   0.82   0.41 0.01 0.22   0.21 0.51    
wB97X-D     1.72   0.62   0.62   0.42     0.62 0.62 0.62     0.72    
B97D3   1.92     0.82   0.82   0.62   1.02 0.32   0.82     0.32   0.11
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.82 1.22 1.22 1.22 1.42 0.72 0.52 1.32 0.82 1.12   0.62 0.72 0.82 1.01 0.62 0.82 1.01  
MP2=FULL 2.82 1.22 1.22 1.22 0.82 0.72 0.62 0.82 0.82 1.42   0.91 0.72 0.92 1.11 0.91 0.92 1.11  
ROMP2 4.21 0.91 0.91 0.61 0.81 0.81 0.71 1.01 1.01 1.41   0.81 0.81 1.01   0.71      
MP3         0.52   0.52         0.71 0.81 1.01          
MP3=FULL         0.62   0.52         0.81 0.81 1.21          
MP4   0.92     0.52       0.71     0.41 0.61 0.81   0.51 0.71    
MP4=FULL   1.31     0.61       0.71       0.61 0.91   0.51 1.01    
B2PLYP 3.01 0.91 0.91 0.41 0.52 0.31 0.31 0.41 0.41 0.62   0.51 0.21 0.42   0.31 0.42    
B2PLYP=FULL 3.01 0.91 0.91 0.41 0.31 0.31 0.31 0.41 0.41 0.91   0.51 0.21 0.61   0.31 0.71    
B2PLYP=FULLultrafine                         0.11 0.11     0.01    
Configuration interaction CID   0.92 0.92 0.92 0.72     0.82                      
CISD   0.92 0.92 0.82 0.62     0.82                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 0.61 0.42 0.42 0.42 0.42 0.32 0.22 0.42 0.42 0.82   0.31 0.32 0.52   0.31 0.52    
QCISD(T)         0.32       0.31     0.31 0.41 0.61   0.41 0.61    
QCISD(T)=FULL         0.41   0.31           0.41 0.71 0.61 0.41 0.81 0.61  
QCISD(TQ)         0.41   0.31           0.51 0.61 0.61 0.41 0.71    
QCISD(TQ)=FULL         0.51   0.41           0.51 0.81   0.41      
Coupled Cluster CCD 1.01 0.92 0.92 0.92 0.62 0.62 0.52 0.72 0.62 1.02   0.81 0.62 0.72   0.81 1.11    
CCSD         0.52       0.21 0.31   0.51 0.61 0.62 0.81 0.61 0.62 0.81  
CCSD=FULL         0.52         0.51   0.51 0.61 0.72 0.91 0.61 0.72 0.91  
CCSD(T)         0.32       0.31     0.31 0.51 0.61 0.61 0.41 0.61 0.51  
CCSD(T)=FULL         0.51             0.31 0.51 0.81 0.61 0.41 0.91 0.61  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

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 0.82 0.72 0.92 0.72 1.12 1.12     0.92
density functional B1B95 0.71 0.11 0.91 0.01 0.61 0.61      
B3LYP 0.52 0.02 0.62 0.02 0.62 0.62     0.82
PBEPBE                 1.12
Moller Plesset perturbation MP2 1.22 0.52 1.42 0.52 1.72 1.72     1.22
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.