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

Isomers of C2H3ClO

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3COCl 75365 Acetyl Chloride 0.0 sketch of Acetyl Chloride
b CH2ClCHO 107200 chloroacetaldehyde   sketch of chloroacetaldehyde
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 0.0 a
74.8 b
G2MP2 0.0 a
72.1 b
G2 0.0 a
72.4 b
G3 0.0 a
72.4 b
G3B3 0.0 a
69.5 b
CBS-Q 0.0 a
71.4 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF 0.0 a
68.7 b
0.0 a
54.7 b
0.0 a
50.6 b
0.0 a
50.5 b
0.0 a
58.4 b
0.0 a
58.5 b
0.0 a
59.0 b
0.0 a
57.9 b
0.0 a
57.8 b
0.0 a
61.9 b
0.0 a
51.7 b
0.0 a
62.0 b
0.0 a
61.2 b
0.0 a
60.7 b
density functional LSDA 0.0 a
110.8 b
0.0 a
-244.7 b
0.0 a
81.2 b
0.0 a
86.0 b
0.0 a
83.7 b
0.0 a
84.1 b
0.0 a
83.6 b
0.0 a
83.3 b
0.0 a
83.7 b
    0.0 a
87.4 b
0.0 a
85.1 b
 
SVWN                     0.0 a
82.9 b
     
BLYP 0.0 a
102.9 b
0.0 a
86.8 b
0.0 a
77.6 b
0.0 a
80.6 b
0.0 a
75.4 b
0.0 a
79.3 b
0.0 a
78.2 b
0.0 a
79.7 b
0.0 a
79.9 b
0.0 a
80.2 b
  0.0 a
82.2 b
0.0 a
80.9 b
 
B1B95 0.0 a
85.1 b
0.0 a
-214.1 b
0.0 a
75.2 b
0.0 a
81.5 b
0.0 a
73.1 b
0.0 a
90.6 b
0.0 a
80.6 b
0.0 a
80.8 b
0.0 a
81.1 b
0.0 a
81.2 b
  0.0 a
82.9 b
0.0 a
75.3 b
0.0 a
70.3 b
B3LYP 0.0 a
93.2 b
0.0 a
78.0 b
0.0 a
69.8 b
0.0 a
72.7 b
0.0 a
73.5 b
0.0 a
73.8 b
0.0 a
73.3 b
0.0 a
73.7 b
0.0 a
73.9 b
0.0 a
75.4 b
0.0 a
70.1 b

NC
0.0 a
75.8 b
0.0 a
69.7 b
B3LYPultrafine         0.0 a
73.5 b
                0.0 a
69.8 b
B3PW91 0.0 a
95.2 b
0.0 a
78.6 b
0.0 a
70.6 b
0.0 a
74.0 b
0.0 a
74.8 b
0.0 a
75.2 b
0.0 a
75.0 b
0.0 a
74.5 b
0.0 a
74.8 b
0.0 a
76.7 b
  0.0 a
78.2 b
0.0 a
76.9 b
 
mPW1PW91 0.0 a
92.9 b
0.0 a
71.8 b
0.0 a
68.7 b
0.0 a
72.2 b
0.0 a
69.3 b
0.0 a
69.7 b
0.0 a
69.8 b
0.0 a
69.1 b
0.0 a
73.5 b
0.0 a
75.6 b
  0.0 a
72.6 b
0.0 a
71.6 b
 
M06-2X
NC

NC
0.0 a
66.6 b

NC
0.0 a
70.2 b

NC

NC

NC

NC
0.0 a
72.2 b
 
NC
0.0 a
71.6 b
 
PBEPBE 0.0 a
106.1 b
0.0 a
87.1 b
0.0 a
78.0 b
0.0 a
82.2 b
0.0 a
80.5 b
0.0 a
80.8 b
0.0 a
80.2 b
0.0 a
80.5 b
0.0 a
80.8 b
0.0 a
81.7 b
  0.0 a
83.6 b
0.0 a
82.1 b
 
HSEh1PBE
NC
0.0 a
77.0 b

NC

NC
0.0 a
74.0 b

NC
 
NC

NC

NC
 
NC
0.0 a
76.2 b
 
TPSSh         0.0 a
70.8 b
  0.0 a
68.7 b
    0.0 a
73.6 b
    0.0 a
71.7 b
 
wB97X-D     0.0 a
66.2 b
  0.0 a
67.1 b
  0.0 a
65.2 b
  0.0 a
67.6 b
  0.0 a
68.4 b
0.0 a
65.2 b
0.0 a
69.3 b
0.0 a
68.1 b
B97D3   0.0 a
84.4 b
    0.0 a
75.8 b
      0.0 a
76.1 b
        0.0 a
75.4 b
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
82.5 b
0.0 a
78.9 b
0.0 a
68.0 b
0.0 a
70.8 b
0.0 a
68.7 b
0.0 a
72.6 b

NC
0.0 a
69.6 b
0.0 a
71.5 b
0.0 a
75.1 b
0.0 a
68.8 b
0.0 a
76.3 b
0.0 a
74.7 b
0.0 a
68.9 b
MP2=FULL
NC
0.0 a
78.9 b

NC

NC
0.0 a
73.0 b
0.0 a
73.0 b
0.0 a
73.9 b
0.0 a
73.5 b
0.0 a
71.6 b
0.0 a
76.2 b
  0.0 a
76.5 b
0.0 a
74.9 b
 
MP3         0.0 a
65.5 b
                 
MP3=FULL         0.0 a
61.4 b
  0.0 a
61.1 b
             
MP4  
NC
    0.0 a
71.7 b
     
NC
         
B2PLYP         0.0 a
72.8 b
        0.0 a
75.1 b
    0.0 a
75.1 b
 
Configuration interaction CID  
NC

NC

NC
0.0 a
64.0 b
   
NC
           
CISD  
NC

NC

NC
0.0 a
64.6 b
   
NC
           
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   0.0 a
66.5 b

NC

NC
0.0 a
65.7 b
0.0 a
65.4 b
0.0 a
66.2 b
0.0 a
66.1 b
0.0 a
64.0 b
0.0 a
68.0 b
 
NC
0.0 a
67.0 b
 
QCISD(T)        
NC
           
NC
   
Coupled Cluster CCD  
NC

NC

NC
0.0 a
59.4 b

NC

NC

NC

NC

NC
 
NC

NC
 
CCSD         0.0 a
64.6 b
           
NC
0.0 a
66.1 b
 
CCSD(T)=FULL                      
NC
   
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
48.3 b
0.0 a
57.8 b
0.0 a
47.4 b
0.0 a
58.8 b
0.0 a
51.0 b
0.0 a
51.5 b
density functional B3LYP 0.0 a
71.6 b
0.0 a
73.3 b
0.0 a
68.9 b
0.0 a
72.3 b
0.0 a
74.1 b
0.0 a
74.8 b
Moller Plesset perturbation MP2 0.0 a
67.5 b
0.0 a
73.5 b
0.0 a
65.7 b
0.0 a
73.1 b
0.0 a
71.1 b
0.0 a
71.6 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.