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Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
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XXH-bond dimers
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III.F.2.

Completed calculations for AsF (Arsenic monofluoride)

Methods and basis sets for which an energy has been calculated. "e" indicates just an energy has been calculated. "o" indicates an optimized geometry. "v" indicates vibrational frequencies. "s" followed by a number indicates completed calculations for different states (for example s1ov). "c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.
Methods with predefined basis sets
semi-empirical PM3 s1ov s2ov
composite G1 s1e s2e
G2MP2 s1e s2e
G2 s1e s2e
G3 s1e s2e
G3B3 s1e s2e
G3MP2 s1e
G4 s1e s2e
CBS-Q s1e s2e

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
ROHF   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1ov
density functional LSDA s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov  
SVWN   s1ov s2ov     s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov  
BLYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov        
B1B95 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov  
B3LYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
B3LYPultrafine   s1ov     s1ov s2ov s1ov s1ov s1ov     s1ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov  
B3PW91 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov        
mPW1PW91 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov  
M06-2X s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov  
PBEPBE s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov  
PBEPBEultrafine   s1ov     s1ov s2ov s1ov s1ov s1ov     s1ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov  
PBE1PBE s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov  
HSEh1PBE s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1o s2o s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov  
TPSSh   s1ov s1ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov   s1ov s3ov s1ov s1ov s1ov s2ov   s1ov s1ov  
wB97X-D     s1ov s2ov s3ov   s1ov s2ov s3ov   s1ov s2ov s3ov   s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov     s1ov s2ov s3ov  
B97D3   s1ov s2ov s3ov     s1ov s2ov s3ov   s1o s2o s3o   s1ov s2ov s3ov             s1ov s2ov s3ov  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s3ov s1ov s2ov s1ov s2ov s1ov s2ov s3ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
MP2=FULL s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
ROMP2 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov    
MP3         s1ov s2ov   s1ov s2o       s1ov s1ov s1ov        
MP3=FULL         s1ov s2ov   s1ov s2ov       s1ov s1ov s1ov        
MP4   s1ov s2ov     s1ov s2ov       s1ov s2ov   s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov  
MP4=FULL   s1ov s2ov     s1ov s2ov       s1ov s2ov     s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov  
B2PLYP s1o s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov  
B2PLYP=FULL s1o s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov  
Configuration interaction CID   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov                  
CISD   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov  
QCISD(T)         s1ov s2ov           s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov  
QCISD(T)=FULL         s1ov   s1ov         s1ov s1ov s1ov s1ov s1ov s1ov
QCISD(TQ)         s1ov   s1ov         s1ov s1ov s1ov s1ov s1ov s1o
QCISD(TQ)=FULL         s1ov   s1ov         s1ov s1ov s1o s1o s1o s1o
Coupled Cluster CCD   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov  
CCSD         s1ov s2ov           s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
CCSD=FULL         s1ov s2ov           s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
CCSD(T)         s1ov s2ov           s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
CCSD(T)=FULL         s1ov s2ov           s1ov s2ov s1ov s2ov s1ov s2ov s1o s2ov s1ov s2ov s1ov s2ov s1o s2ov
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1ov s2ov   s1ov s2ov   s1ov s2ov s1ov s2ov
density functional B3LYP s1ov s2ov   s1ov s2ov   s1ov s2ov s1ov s2ov
Moller Plesset perturbation MP2 s1ov s2ov   s1ov s2ov   s1ov s2ov s1ov s2ov

Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* s2e
Coupled Cluster CCSD// MP2FC/6-31G* s2e
CCSD(T)// MP2FC/6-31G* s2e
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.