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Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)

Isomers of C2H4O+

17 10 10 15 39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C2H4O+ 75218 ethylene oxide cation   sketch of ethylene oxide cation
b H2COCH2+ 74427284 Methyl, (methyleneoxoniumyl)-   sketch of Methyl, (methyleneoxoniumyl)-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G3B3 0.0 a
-91.5 b
G4 0.0 a
-88.5 b
CBS-Q 0.0 a
-116.0 b

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 0.0 a
-1.9 b
0.0 a
-79.0 b
0.0 a
-79.0 b
0.0 a
-82.0 b
                               
ROHF   0.0 a
-11.3 b
0.0 a
-11.3 b
0.0 a
-18.7 b
0.0 a
-20.8 b
0.0 a
-22.5 b
0.0 a
-23.0 b
0.0 a
-22.3 b
0.0 a
-25.3 b
  0.0 a
-30.2 b
0.0 a
-22.3 b
0.0 a
-26.3 b
0.0 a
-27.5 b
0.0 a
-29.2 b
0.0 a
-21.6 b
0.0 a
-27.8 b
  0.0 a
-22.1 b
0.0 a
-27.9 b
density functional BLYP 0.0 a
-11.8 b
0.0 a
-96.5 b
0.0 a
-96.5 b
0.0 a
-97.3 b
0.0 a
-96.7 b
0.0 a
-96.7 b
0.0 a
-97.8 b
0.0 a
-99.6 b
0.0 a
-100.6 b
0.0 a
-100.9 b
0.0 a
-102.4 b
0.0 a
-99.8 b
0.0 a
-98.1 b
0.0 a
-101.1 b
  0.0 a
-95.2 b
0.0 a
-100.7 b
  0.0 a
-95.7 b
0.0 a
-100.7 b
B1B95 0.0 a
12.1 b
0.0 a
-81.6 b
0.0 a
-81.6 b
0.0 a
-83.4 b
0.0 a
-75.2 b
0.0 a
-75.2 b
0.0 a
-76.8 b
0.0 a
-77.1 b
0.0 a
-78.9 b
0.0 a
-78.3 b
0.0 a
-80.6 b
0.0 a
-78.3 b
0.0 a
-77.2 b
0.0 a
-78.9 b
  0.0 a
-73.8 b
0.0 a
-78.6 b
     
B3LYP 0.0 a
-4.3 b
0.0 a
-95.9 b
0.0 a
-95.9 b
0.0 a
-97.6 b
0.0 a
-96.4 b
0.0 a
-96.8 b
0.0 a
-98.1 b
0.0 a
-99.3 b
0.0 a
-100.8 b
0.0 a
-101.1 b
0.0 a
-103.1 b
0.0 a
-99.7 b
0.0 a
-98.6 b
0.0 a
-101.5 b
0.0 a
-102.5 b
0.0 a
-95.8 b
0.0 a
-101.2 b
0.0 a
-102.3 b
0.0 a
-96.3 b
0.0 a
-101.2 b
B3LYPultrafine   0.0 a
-95.9 b
    0.0 a
-96.4 b
0.0 a
-96.8 b
0.0 a
-98.1 b
0.0 a
-99.3 b
  0.0 a
-101.1 b
0.0 a
-103.1 b
0.0 a
-99.7 b
0.0 a
-98.6 b
0.0 a
-101.5 b
  0.0 a
-95.8 b
0.0 a
-101.2 b
  0.0 a
-96.3 b
0.0 a
-101.2 b
B3PW91 0.0 a
4.0 b
0.0 a
-88.1 b
0.0 a
-88.1 b
0.0 a
-90.1 b
0.0 a
-85.8 b
0.0 a
-86.1 b
0.0 a
-87.3 b
0.0 a
-88.0 b
0.0 a
-89.6 b
0.0 a
-89.3 b
0.0 a
-91.2 b
0.0 a
-88.4 b
0.0 a
-87.8 b
0.0 a
-89.5 b
  0.0 a
-84.5 b
0.0 a
-89.2 b
  0.0 a
-85.0 b
0.0 a
-89.2 b
mPW1PW91 0.0 a
6.9 b
0.0 a
-86.2 b
0.0 a
-86.2 b
0.0 a
-88.1 b
0.0 a
-83.9 b
0.0 a
-84.3 b
0.0 a
-85.5 b
0.0 a
-85.9 b
0.0 a
-87.7 b
0.0 a
-87.2 b
0.0 a
-89.4 b
0.0 a
-86.5 b
0.0 a
-86.2 b
0.0 a
-87.6 b
  0.0 a
-82.5 b
0.0 a
-87.3 b
  0.0 a
-83.1 b
0.0 a
-87.3 b
M06-2X 0.0 a
6.2 b
0.0 a
-95.0 b
0.0 a
-95.0 b
0.0 a
-96.0 b
0.0 a
-92.4 b
0.0 a
-92.9 b
0.0 a
-93.9 b
0.0 a
-93.6 b
0.0 a
-95.3 b
0.0 a
-96.6 b
  0.0 a
-94.9 b
0.0 a
-94.7 b
0.0 a
-97.1 b
  0.0 a
-91.6 b
0.0 a
-96.9 b
  0.0 a
-92.2 b
0.0 a
-96.7 b
PBEPBE 0.0 a
1.3 b
0.0 a
-84.7 b
0.0 a
-84.7 b
0.0 a
-84.7 b
0.0 a
-78.8 b
0.0 a
-78.8 b
0.0 a
-79.6 b
0.0 a
-81.0 b
0.0 a
-82.1 b
0.0 a
-81.5 b
0.0 a
-83.1 b
0.0 a
-81.9 b
0.0 a
-79.9 b
0.0 a
-82.0 b
  0.0 a
-76.6 b
0.0 a
-81.6 b
  0.0 a
-77.1 b
0.0 a
-81.6 b
PBEPBEultrafine   0.0 a
-84.7 b
    0.0 a
-78.8 b
0.0 a
-78.8 b
0.0 a
-79.6 b
0.0 a
-81.0 b
  0.0 a
-81.5 b
0.0 a
-83.1 b
0.0 a
-81.9 b
0.0 a
-79.9 b
0.0 a
-82.1 b
  0.0 a
-76.7 b
0.0 a
-81.6 b
  0.0 a
-77.1 b
0.0 a
-81.6 b
PBE1PBE 0.0 a
9.2 b
0.0 a
-84.4 b
0.0 a
-84.4 b
0.0 a
-85.9 b
0.0 a
-80.6 b
0.0 a
-80.6 b
0.0 a
-82.2 b
0.0 a
-82.5 b
0.0 a
-84.3 b
0.0 a
-83.7 b
0.0 a
-85.9 b
0.0 a
-83.6 b
0.0 a
-82.8 b
0.0 a
-84.4 b
  0.0 a
-79.1 b
0.0 a
-84.1 b
  0.0 a
-79.6 b
0.0 a
-84.1 b
HSEh1PBE 0.0 a
7.9 b
0.0 a
-86.4 b
0.0 a
-86.4 b
0.0 a
-87.8 b
0.0 a
-83.1 b
0.0 a
-83.5 b
0.0 a
-84.6 b
0.0 a
-84.9 b
0.0 a
-86.7 b
0.0 a
-86.5 b
0.0 a
-88.5 b
0.0 a
-86.0 b
0.0 a
-85.1 b
0.0 a
-86.9 b
  0.0 a
-81.5 b
0.0 a
-86.6 b
  0.0 a
-82.1 b
0.0 a
-86.6 b
TPSSh 0.0 a
5.5 b
0.0 a
-81.1 b
0.0 a
-81.1 b
0.0 a
-84.4 b
0.0 a
-82.2 b
0.0 a
-82.5 b
0.0 a
-83.8 b
0.0 a
-84.5 b
0.0 a
-85.9 b
0.0 a
-84.8 b
0.0 a
-87.0 b
0.0 a
-84.9 b
0.0 a
-84.1 b
0.0 a
-85.2 b
0.0 a
-86.3 b
0.0 a
-80.5 b
0.0 a
-84.8 b
0.0 a
-86.1 b
0.0 a
-81.0 b
0.0 a
-84.8 b
wB97X-D 0.0 a
6.8 b
0.0 a
-86.9 b
0.0 a
-86.9 b
0.0 a
-90.8 b
0.0 a
-87.8 b
0.0 a
-88.4 b
0.0 a
-89.6 b
0.0 a
-89.4 b
0.0 a
-91.4 b
0.0 a
-91.5 b
0.0 a
-93.3 b
0.0 a
-89.0 b
0.0 a
-89.0 b
0.0 a
-91.4 b
0.0 a
-91.7 b
0.0 a
-85.9 b
0.0 a
-90.9 b
0.0 a
-91.6 b
0.0 a
-86.5 b
0.0 a
-90.9 b
B97D3 0.0 a
-12.6 b
0.0 a
-97.2 b
0.0 a
-97.2 b
0.0 a
-98.4 b
0.0 a
-96.5 b
0.0 a
-96.5 b
0.0 a
-97.3 b
0.0 a
-97.8 b
0.0 a
-98.7 b
0.0 a
-99.7 b
0.0 a
-101.1 b
0.0 a
-99.0 b
0.0 a
-96.2 b
0.0 a
-99.6 b
0.0 a
-100.7 b
0.0 a
-93.5 b
0.0 a
-99.3 b
0.0 a
-100.5 b
0.0 a
-94.3 b
 
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
21.2 b
                                     
MP2=FULL 0.0 a
21.5 b
                                     
ROMP2 0.0 a
9.5 b
                                     
MP3         0.0 a
-79.9 b
  0.0 a
-83.2 b
      0.0 a
-88.4 b
  0.0 a
-87.0 b
0.0 a
-85.5 b
           
MP3=FULL         0.0 a
-80.4 b
0.0 a
-82.1 b
0.0 a
-83.7 b
0.0 a
-80.8 b
0.0 a
-83.4 b
0.0 a
-82.3 b
0.0 a
-88.4 b
0.0 a
-83.6 b
0.0 a
-87.1 b
0.0 a
-84.6 b
           
B2PLYP 0.0 a
0.8 b
0.0 a
-94.0 b
0.0 a
-94.0 b
0.0 a
-95.8 b
0.0 a
-94.5 b
0.0 a
-95.5 b
0.0 a
-96.9 b
0.0 a
-96.8 b
0.0 a
-98.8 b
0.0 a
-98.8 b
0.0 a
-101.9 b
0.0 a
-98.1 b
0.0 a
-98.2 b
0.0 a
-99.7 b
  0.0 a
-94.8 b
    0.0 a
-95.4 b
0.0 a
-99.3 b
B2PLYP=FULL 0.0 a
0.9 b
0.0 a
-94.1 b
0.0 a
-94.1 b
0.0 a
-95.9 b
0.0 a
-94.7 b
0.0 a
-95.6 b
0.0 a
-97.1 b
0.0 a
-96.7 b
0.0 a
-98.7 b
0.0 a
-98.0 b
0.0 a
-101.8 b
0.0 a
-98.1 b
0.0 a
-98.2 b
0.0 a
-99.6 b
  0.0 a
-94.8 b
0.0 a
-99.0 b
  0.0 a
-95.4 b
0.0 a
-99.1 b
B2PLYP=FULLultrafine 0.0 a
0.9 b
0.0 a
-94.1 b
0.0 a
-94.1 b
0.0 a
-95.9 b
  0.0 a
-95.6 b
0.0 a
-97.1 b
0.0 a
-96.7 b
0.0 a
-98.7 b
0.0 a
-98.0 b
0.0 a
-101.8 b
0.0 a
-98.1 b
      0.0 a
-94.8 b
    0.0 a
-95.4 b
0.0 a
-99.1 b
Configuration interaction CISD   0.0 a
-88.4 b
0.0 a
-88.4 b
0.0 a
-89.2 b
0.0 a
-83.8 b
    0.0 a
-85.9 b
    0.0 a
-92.8 b
  0.0 a
-90.8 b
0.0 a
-89.7 b
        0.0 a
-86.2 b
 
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.0 a
-93.4 b
0.0 a
-93.4 b
0.0 a
-93.4 b
0.0 a
-84.9 b
0.0 a
-87.5 b
0.0 a
-88.3 b
0.0 a
-86.0 b
0.0 a
-89.3 b
0.0 a
-89.5 b
0.0 a
-92.0 b
0.0 a
-88.5 b
0.0 a
-92.0 b
0.0 a
-89.1 b
  0.0 a
-86.2 b
    0.0 a
-87.0 b
 
QCISD(T)         0.0 a
-83.8 b
    0.0 a
-85.7 b
      0.0 a
-88.2 b
0.0 a
-90.6 b
0.0 a
-90.3 b
  0.0 a
-85.9 b
0.0 a
-87.2 b
  0.0 a
-86.1 b
 
QCISD(T)=FULL         0.0 a
-84.4 b
  0.0 a
-88.4 b
      0.0 a
-93.3 b
  0.0 a
-90.9 b
0.0 a
-90.0 b
  0.0 a
-86.1 b
    0.0 a
-86.4 b
 
Coupled Cluster CCD         0.0 a
-84.3 b
0.0 a
-86.3 b
                           
CCSD         0.0 a
-85.5 b
0.0 a
-87.9 b
0.0 a
-88.8 b
0.0 a
-86.7 b
0.0 a
-89.7 b
0.0 a
-90.4 b
0.0 a
-93.0 b
0.0 a
-88.9 b
0.0 a
-92.5 b
0.0 a
-90.0 b
  0.0 a
-87.0 b
    0.0 a
-87.7 b
 
CCSD=FULL         0.0 a
-86.0 b
        0.0 a
-87.4 b
  0.0 a
-89.0 b
0.0 a
-92.8 b
0.0 a
-89.8 b
  0.0 a
-87.1 b
    0.0 a
-87.9 b
 
CCSD(T)         0.0 a
-83.6 b
0.0 a
-86.0 b
0.0 a
-86.8 b
0.0 a
-85.2 b
  0.0 a
-87.9 b
0.0 a
-90.7 b
  0.0 a
-90.5 b
0.0 a
-89.7 b
0.0 a
-89.1 b
0.0 a
-84.7 b
0.0 a
-86.6 b
  0.0 a
-85.0 b
 
CCSD(T)=FULL         0.0 a
-84.2 b
          0.0 a
-92.7 b
0.0 a
-87.8 b
0.0 a
-90.8 b
0.0 a
-89.6 b
  0.0 a
-84.4 b
0.0 a
-85.5 b
  0.0 a
-85.2 b
 
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 0.0 a
-74.5 b
  0.0 a
-71.1 b
  0.0 a
-75.7 b
0.0 a
-75.3 b
     
ROHF                 0.0 a
-28.0 b
density functional BLYP                 0.0 a
-101.2 b
B1B95                 0.0 a
-79.3 b
B3LYP 0.0 a
-89.1 b
0.0 a
-92.8 b
0.0 a
-88.7 b
0.0 a
-92.6 b
0.0 a
-95.6 b
0.0 a
-96.0 b
    0.0 a
-101.7 b
B3LYPultrafine                 0.0 a
-101.7 b
B3PW91                 0.0 a
-89.9 b
mPW1PW91                 0.0 a
-88.0 b
M06-2X                 0.0 a
-96.7 b
PBEPBE                 0.0 a
-82.3 b
PBEPBEultrafine                 0.0 a
-82.3 b
PBE1PBE                 0.0 a
-84.8 b
HSEh1PBE                 0.0 a
-87.4 b
TPSSh                 0.0 a
-85.8 b
wB97X-D 0.0 a
-78.0 b
0.0 a
-79.4 b
0.0 a
-76.4 b
0.0 a
-78.7 b
0.0 a
-85.1 b
0.0 a
-85.5 b
    0.0 a
-91.4 b
B97D3                 0.0 a
-99.9 b
Moller Plesset perturbation MP3=FULL                 0.0 a
-83.1 b
B2PLYP                 0.0 a
-99.7 b
B2PLYP=FULL                 0.0 a
-99.2 b
B2PLYP=FULLultrafine                 0.0 a
-99.2 b
Configuration interaction CISD                 0.0 a
-89.4 b
Quadratic configuration interaction QCISD                 0.0 a
-88.6 b
QCISD(T)=FULL                 0.0 a
-87.9 b
Coupled Cluster CCSD                 0.0 a
-89.5 b
CCSD=FULL                 0.0 a
-87.7 b
CCSD(T)                 0.0 a
-86.8 b
CCSD(T)=FULL                 0.0 a
-87.2 b
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 Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.