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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IV.A.4. (XIV.F.)

Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of C4H8O2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C4H8O2 141786 Ethyl acetate 0.0 sketch of Ethyl acetate
b C4H8O2 497267 1,3-Dioxolane, 2-methyl- 94.6 sketch of 1,3-Dioxolane, 2-methyl-
c C4H8O2 505226 1,3-Dioxane 106.4 sketch of 1,3-Dioxane
d C4H8O2 123911 1,4-Dioxane 129.5 sketch of 1,4-Dioxane
e C4H8O2 922690 Ethene, 1,1-dimethoxy- 164.1 sketch of Ethene, 1,1-dimethoxy-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
-279.5 b
17.6 c
-266.9 d
-149.6 e
PM3 0.0 a
PM6 0.0 a
53.2 b
70.3 c
93.9 d
155.1 e
MNDOd
-407.3 b
-373.7 d
-278.4 e
composite G1 0.0 a
107.1 b
121.6 c
144.1 d
170.8 e
G2MP2 0.0 a
104.7 b
118.9 c
140.7 d
169.6 e
G2 0.0 a
105.8 b
120.3 c
142.3 d
170.3 e
G3 0.0 a
105.9 b
120.3 c
143.1 d
168.9 e
G3B3 0.0 a
102.6 b
116.2 c
138.4 d
167.5 e
G3MP2
NC
NC
NC
NC
G4 0.0 a
101.7 b
116.0 c
137.4 d
167.7 e
CBS-Q 0.0 a
119.8 c
molecular mechanics MM3
-353.7 b
-320.0 d
-241.6 e

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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF
  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e
 
  b
  d
  e
 
  b
  d
  e

  b
  d
  e

  b
  d
  e

NC
NC
NC

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

NC
NC
NC
density functional LSDA
  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e
 
  b
  d
  e

  b
  d
  e

  b
  d
  e
 
NC
NC
NC
BLYP
  b
  d
  e

  b
  d
  e
 
  b
  d
  e
 
  b
  d
  e

  b
  d
  e
 
  b
  d
  e

  b
  d
  e
 
  b
  d
  e

  b
  d
  e

NC
NC
NC
 
NC
NC
NC
B1B95
  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e
 
  b
  d
  e

  b
  d
  e

  b
  d
  e
 
NC
NC
NC
B3LYP
  b
  d
  e

  b
  d
  e

  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

NC
NC
NC

  b
  d

  b
  d
  e

  b
  d
 
NC
NC
NC
B3LYPultrafine        
  b
  d
  e
                     
B3PW91
  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e
 
  b
  d
  e

  b
  d
  e

NC
NC
NC
 
NC
NC
NC
mPW1PW91
  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e
 
  d
  e

  b
  d
  e

  b
  d
  e
 
NC
NC
NC
PBEPBE
  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

NC
NC

  b
  d

  b
  d
  e

  b
  d
  e
 
NC
NC
NC
PBEPBEultrafine        
  b
  e
                     
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2
  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e
 
  b
  d
  e
   
  b
  d
  e

  b
  d
  e
 
  b
  d
  e
       
MP2=FULL        
  b
  d
  e
   
  b
  d
  e

  b
  d
  e
             
MP3        
  b
  d
  e
                     
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD          
  d

  d
 
  d
             
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) 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
  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e
density functional B1B95
NC
NC
NC

NC
NC
NC
       
B3LYP
  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e
Moller Plesset perturbation MP2
  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

  b
  d
  e

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*
NC
NC
NC

NC
NC
NC
 
NC
NC
NC
MP2FC// B3LYP/6-31G*
NC
NC
NC
     
MP2FC// MP2FC/6-31G*
NC
 
NC
NC
NC
 
NC = not calculated
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.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.