National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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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III.F.2.

Completed calculations for As(CH3)3 (trimethyl arsine)

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 o
composite G1 e
G2MP2 e
G2 e
G3B3 e
G3MP2 e
G4 e

Methods with standard basis sets
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov       ov ov ov ov ov ov ov
density functional BLYP ov ov ov ov ov ov ov           ov ov      
B1B95   ov ov ov ov ov ov           ov ov   ov ov
B3LYP ov ov ov ov ov ov ov   ov   ov ov ov ov ov ov ov
B3LYPultrafine       ov                         ov
B3PW91 ov ov ov ov ov ov ov           ov ov      
mPW1PW91 ov ov ov ov ov ov ov           ov ov      
M06-2X   ov                              
PBEPBE ov ov ov ov ov ov ov         ov ov ov   ov  
PBEPBEultrafine       ov                          
PBE1PBE       ov                          
TPSSh       ov   ov     ov         ov      
wB97X-D   ov   ov   ov   ov     ov   ov ov     ov
B97D3 ov     ov   ov   ov   ov       ov     ov
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov       ov ov ov ov   ov ov
MP2=FULL ov ov ov ov ov ov ov           ov ov      
MP3       ov   o                      
MP3=FULL       ov   ov                      
MP4 ov     ov                          
B2PLYP                           ov      
Configuration interaction CID ov ov ov ov     ov                    
CISD ov ov ov ov     ov                    
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD ov ov ov ov ov ov ov           ov o      
QCISD(T) ov     ov ov o ov           o o   o  
Coupled Cluster CCD ov ov ov ov ov ov ov           ov o      
CCSD ov     ov ov ov ov           ov o      
CCSD(T) ov     ov ov o ov           o o   o  
CCSD(T)=FULL       o                          
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ

Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         ov   ov   ov ov
density functional B3LYP         ov   ov   ov ov
Moller Plesset perturbation MP2         o   o   o o

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