National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 CH3CHNOH (Acetaldoxime)

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 AM1 c1o c2ov
PM3 c2ov
composite G1 c1e c2e
G2MP2 c1e c2e
G2 c1e c2e
G3 c1e c2e
G3B3 c1e c2e
G3MP2 c1e
G4 c1e c2e
CBS-Q c1e c2e

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov
density functional LSDA c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov   c2ov c1ov c2ov c1ov c2ov c1ov c2o c2o c1ov
SVWN   c1ov c2ov     c1ov c2ov c2ov c1ov c2o c2ov c2ov c2ov   c1ov c2ov c2ov c2o c2o  
BLYP c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o   c2o c1ov c2ov c1ov c2o c1ov c2o c2o c1ov
B1B95 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov   c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov
B3LYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2ov c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov
B3LYPultrafine   c2ov     c1ov c2ov c2ov c2o c2ov       c2ov c2ov c1ov c2ov c2o c1ov c2o  
B3PW91 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2ov c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov   c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2ov c1ov
mPW1PW91 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2ov c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov   c2ov c1ov c2ov c1ov c2ov c1ov c2o c2o c1ov
M06-2X c2ov c2o c1ov c2o c2o c1ov c2o c2o c2o c2o c2o c1ov c2o   c2o c2o c1ov c2o c2o c1ov c2o  
PBEPBE c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov
PBEPBEultrafine   c2o     c1ov c2o c2o c2o c2o       c2o c2ov c2o c2o c2o  
PBE1PBE c2ov c2ov c2ov c2ov c1ov c2o c2o c2o c2ov c2ov c2ov   c2ov c2ov c2ov c2o c2o  
HSEh1PBE c2ov c1ov c2ov c2ov c2ov c1ov c2ov c2ov c1ov c2o c2ov c2ov c2ov   c2ov c2ov c1ov c2ov c2o c2ov  
TPSSh   c2ov c2ov c2ov c1ov c2o c2ov c1ov c2o c2ov   c1ov   c2ov c2ov c1ov c2ov c2o c2ov  
wB97X-D c2o c2o c1ov c2o c2o c1ov c2o c2o c1ov c2o c2o c1ov c2o c2o   c1ov c2o c1ov c2ov c1ov c2o c2o c1ov c2o  
B97D3   c1ov     c1ov   c1o   c1ov             c1ov  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o   c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov
MP2=FULL c2ov c1ov c2o c2o c2o c1ov c2o c1ov c2o c1ov c2o c2o c1ov c2o c1ov c2o   c2o c1ov c2o c1ov c2ov c2o c1ov c2o  
MP3         c1ov c2o   c1o c2o         c2o c2ov c2o      
MP3=FULL   c2ov c2ov c2o c1ov c2o c2o c1ov c2o c2o c2o c2o   c2o c2ov c2ov c2o c2o  
MP4   c1ov c2o c1o   c1ov c2o       c2o     c2o c2ov c2o c2o c2o  
MP4=FULL   c2o     c2o       c2o       c2ov c2ov c2o c2o  
B2PLYP c2ov c2ov c2ov c2o c1ov c2o c2o c2o c2o c2ov c1ov c2o   c2o c2ov c1ov c2o c2o c1ov c2o  
B2PLYP=FULL c2ov c2ov c2ov c2o c2o c2o c2o c2o c2ov c2o   c2o c2ov c2ov c2o c2o  
B2PLYP=FULLultrafine c2ov c2o c2o c2o c1ov c2o c2o c2o c2o c2o c2o   c2o c2ov c2ov c2o c2o  
Configuration interaction CID   c2ov c2ov c2o c2o     c2o                  
CISD   c2ov c2ov c2o c2o     c2o                  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c2o c1ov c2o   c2o c1ov c2o c1ov c2o c2o c1ov c2o  
QCISD(T)               c2o       c2o c2ov c2o c2o c2o  
QCISD(T)=FULL         c2o   c2o           c2o c2o c2o c2o  
Coupled Cluster CCD   c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c2o c2o   c2o c1ov c2ov c1o c2o c2o c2o c1o
CCSD         c1ov c2o         c1ov c2o   c2o c2ov c1ov c2ov c2o c1o c2o  
CCSD=FULL         c1ov c2o         c1ov c2o   c2o c2ov c1ov c2o c2o c1o c2o  
CCSD(T)         c2o c2o   c2o       c2o c2ov c2o c2o c2o  
CCSD(T)=FULL         c2o             c2o c2ov c2o c2o c2o  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov
density functional B1B95 c1ov c1ov        
B3LYP c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov
wB97X-D c2o c2o c2o c2o c2o c2o
Moller Plesset perturbation MP2 c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* c1e c1e c1e c1e   c1e
MP2FC// B3LYP/6-31G*   c1e c1e c1e   c1e
MP2FC// MP2FC/6-31G* c1e c1e c1e c1e c1e c1e
MP4// HF/6-31G* c1e c1e c1e     c1e
MP4// B3LYP/6-31G*   c1e c1e     c1e
MP4// MP2/6-31G* c1e   c1e     c1e
Coupled Cluster CCSD// HF/6-31G*   c1e c1e     c1e
CCSD(T)// HF/6-31G*   c1e c1e     c1e
CCSD// B3LYP/6-31G*   c1e        
CCSD(T)// B3LYP/6-31G*   c1e        
CCSD(T)//B3LYP/6-31G(2df,p)     c1e     c1e
CCSD// MP2FC/6-31G* c1e c1e c1e c1e c1e c1e
CCSD(T)// MP2FC/6-31G* c1e c1e c1e c1e c1e c1e

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical AM1 s1c1t1
PM3 s1c1t1

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1  
3-21G 6-31G* 6-31+G** cc-pVTZ
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1 s1c1t1
3-21G 6-31G* 6-31+G** cc-pVTZ
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.