National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 C5H10O (3-Pentanone)

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
composite G1 c1e
G2MP2 c1e
G3B3 c1e
G3MP2 c1e
G4 c1e

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 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c2ov c1ov c1ov   c1o c1ov
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov   c1ov
SVWN   c1o     c1ov   c1ov         c1o c2ov          
BLYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov   c1ov
B1B95 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov   c1ov
B3LYP c1ov       c1ov   c1ov c1o c1ov c1ov c1ov c1o c2ov   c1ov c1ov c1ov c1ov
B3LYPultrafine         c1ov                     c1ov  
B3PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov   c1ov
mPW1PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov   c1ov
M06-2X     c1ov   c1ov                        
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov   c1ov
PBEPBEultrafine         c1ov                        
PBE1PBE         c1ov                        
HSEh1PBE   c1ov     c1ov   c1ov             c1ov      
TPSSh         c1ov   c1ov     c1ov       c1ov      
wB97X-D     c1o   c1o       c1o         c1o   c1o  
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 c1ov c1ov c1ov c1ov c1ov c1o c1o c1ov c1ov   c1o c2ov c1ov        
MP2=FULL   c1ov c1ov c1ov c1ov c1ov     c1ov       c1ov c1o     c1o
MP3         c1ov   c1o                    
MP3=FULL         c1ov   c1o                    
MP4   c1ov                              
B2PLYP         c1ov                 c1ov      
Configuration interaction CID   c1ov     c1ov                        
CISD   c1ov c1ov c1ov 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
Quadratic configuration interaction QCISD   c1ov     c1ov                        
Coupled Cluster CCD   c1o     c1o                        
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 c1o c1ov c1o c1o c1o c1o
density functional B1B95 c1ov c1ov        
Moller Plesset perturbation MP2     c1o c1o c1o c1o

Single point energy calculations (select basis sets)
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
MP2FC// B3LYP/6-31G* c1e        
MP2FC// MP2FC/6-31G* c1e   c1e c1e  
Coupled Cluster CCSD// MP2FC/6-31G*       c1e  
CCSD(T)// MP2FC/6-31G*       c1e  
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.