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

Isomers of CH4O2

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a H2OH2CO 55 water formaldehyde dimer   sketch of water formaldehyde dimer
b CH2(OH)2 463570 methanediol   sketch of methanediol
c CH3OOH 3031730 Methyl peroxide   sketch of Methyl peroxide
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 0.0 a
-2.1 b
253.2 c
G2MP2 0.0 a
-1.5 b
257.8 c
G2 0.0 a
-2.4 b
256.8 c
G3
NC
NC
G3B3 0.0 a
-8.4 b
NC
G3MP2 0.0 a
258.6 c
G4 0.0 a
-9.4 b
247.9 c

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 0.0 a
-148.4 b
-55.5 c
0.0 a
-51.0 b
163.4 c

NC
NC

NC
NC
0.0 a
-22.0 b
244.3 c

NC
NC

NC
NC

NC
NC

NC
NC
    0.0 a
-13.8 b
267.2 c

NC
NC

NC
NC

NC
NC
0.0 a
-12.7 b
272.5 c
 
density functional LSDA
NC
NC
0.0 a
-75.4 b
122.2 c
0.0 a
-75.4 b
122.2 c
0.0 a
-64.6 b
157.5 c
0.0 a
-73.8 b
163.4 c
0.0 a
-72.9 b
174.7 c
0.0 a
-67.2 b
191.9 c
0.0 a
-66.6 b
179.8 c
0.0 a
-64.1 b
195.7 c
0.0 a
-71.9 b
176.6 c
    0.0 a
-70.5 b
179.5 c
0.0 a
-66.0 b
192.1 c

NC
NC
  0.0 a
192.1 c
SVWN   0.0 a
-75.4 b
122.1 c
    0.0 a
-73.8 b
163.4 c
  0.0 a
-67.1 b
192.0 c
        0.0 a
200.3 c
         
BLYP
NC
NC

NC
NC

NC
NC

NC
NC
0.0 a
-17.4 b
190.8 c

NC
NC

NC
NC

NC
NC
       
NC
NC

NC
NC
     
B1B95 0.0 a
-117.1 b
-37.4 c
0.0 a
-45.4 b
135.1 c
0.0 a
-45.4 b
135.1 c
0.0 a
-23.5 b
183.0 c
0.0 a
-38.5 b
200.4 c
0.0 a
6.3 b
211.4 c

NC
NC
0.0 a
-21.4 b
212.8 c
0.0 a
-19.7 b
228.4 c
0.0 a
-26.6 b
214.6 c
    0.0 a
-25.9 b
215.5 c
0.0 a
-30.4 b
227.6 c
0.0 a
-31.5 b
232.6 c
  0.0 a
227.6 c
B3LYP
NC
NC
0.0 a
-42.8 b
136.3 c

NC
NC

NC
NC
0.0 a
-28.1 b
199.4 c

NC
NC
0.0 a
-20.3 b
229.7 c

NC
NC

NC
NC
0.0 a
-25.1 b
215.0 c
  0.0 a
-15.1 b
233.9 c

NC
NC

NC
NC
  0.0 a
-16.3 b
236.6 c
 
B3LYPultrafine         0.0 a
-28.1 b
               
NC
NC
  0.0 a
-16.4 b
236.5 c
 
B3PW91
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
     
NC
NC

NC
NC
     
mPW1PW91
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
     
NC
NC

NC
NC
     
M06-2X     0.0 a
-44.7 b
200.8 c
  0.0 a
-44.7 b
200.7 c
                       
PBEPBE
NC
NC
0.0 a
-51.2 b

NC
NC
  0.0 a
-37.4 b
  0.0 a
-29.7 b
 
NC
NC
            0.0 a
-27.5 b
216.3 c
 
PBEPBEultrafine         0.0 a
-37.3 b
181.4 c
                    0.0 a
-27.2 b
 
PBE1PBE         0.0 a
-46.9 b
191.2 c
                       
HSEh1PBE   0.0 a
-60.0 b
131.3 c
    0.0 a
-44.9 b
192.5 c
  0.0 a
221.4 c
            0.0 a
-37.0 b
219.8 c
     
TPSSh         0.0 a
179.8 c
  0.0 a
207.9 c
    0.0 a
-33.9 b
194.8 c
      0.0 a
207.2 c
     
wB97X-D     0.0 a
-53.2 b
141.1 c
  0.0 a
-37.9 b
202.7 c
  0.0 a
-31.5 b
230.8 c
  0.0 a
-28.5 b
231.2 c
    0.0 a
-42.0 b
225.3 c
0.0 a
-31.5 b
230.8 c
0.0 a
-27.9 b
230.7 c
  0.0 a
-26.6 b
236.0 c
 
B97D3   0.0 a
-37.4 b
139.7 c
    0.0 a
-21.0 b
201.0 c
      0.0 a
-12.8 b
229.1 c
            0.0 a
-10.8 b
235.4 c
 
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
NC
NC
0.0 a
-10.3 b
174.2 c

NC
NC

NC
NC
0.0 a
-16.4 b
233.0 c

NC
NC
0.0 a
-12.5 b
0.0 a
-13.0 b
241.6 c

NC
NC
    0.0 a
-12.3 b
258.1 c

NC
NC

NC
NC

NC
NC
0.0 a
-19.6 b
 
MP2=FULL  
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
     
NC
NC

NC
NC
     
MP3             0.0 a
-71.3 b
                   
MP3=FULL         0.0 a
222.6 c
                       
MP4  
NC
NC
   
NC
NC
                       
B2PLYP         0.0 a
212.2 c
                0.0 a
238.2 c
     
Configuration interaction CID        
NC
NC
                       
CISD        
NC
NC
                       
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  
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC
        0.0 a
-9.2 b
243.7 c
       
Coupled Cluster CCD  
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC
        0.0 a
-14.9 b
240.8 c
       
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
NC
NC

NC
NC

NC
NC
0.0 a
-18.3 b
250.6 c
0.0 a
-27.5 b
220.7 c

NC
NC
density functional B1B95   0.0 a
201.8 c
       
B3LYP
NC
NC

NC
NC

NC
NC
0.0 a
-25.9 b
205.6 c

NC
NC

NC
NC
Moller Plesset perturbation MP2
NC
NC

NC
NC

NC
NC
0.0 a
-14.5 b
238.2 c
0.0 a
7.8 b
225.6 c

NC
NC

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* 0.0 a
263.3 c
  0.0 a
255.6 c
    0.0 a
255.6 c
MP2FC// B3LYP/6-31G* 0.0 a
257.8 c
0.0 a
251.8 c
0.0 a
250.7 c
    0.0 a
250.7 c
MP2FC// MP2FC/6-31G*     0.0 a
251.3 c
0.0 a
260.8 c
0.0 a
252.9 c
0.0 a
251.3 c
MP4// HF/6-31G* 0.0 a
252.8 c
  0.0 a
246.8 c
    0.0 a
246.8 c
MP4// B3LYP/6-31G*   0.0 a
242.6 c
0.0 a
240.9 c
    0.0 a
240.9 c
MP4// MP2/6-31G*     0.0 a
241.6 c
    0.0 a
241.6 c
Coupled Cluster CCSD// B3LYP/6-31G* 0.0 a
246.7 c
         
CCSD(T)// B3LYP/6-31G* 0.0 a
243.1 c
         
CCSD// MP2FC/6-31G*       0.0 a
248.8 c
0.0 a
242.3 c
 
CCSD(T)// MP2FC/6-31G*       0.0 a
245.5 c
0.0 a
238.5 c
 
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.