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

Isomers of C5H8O

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C5H8O 110872 2H-Pyran, 3,4-dihydro-   sketch of 2H-Pyran, 3,4-dihydro-
b C5H8O 120923 Cyclopentanone 0.0 sketch of Cyclopentanone
c C5H8O 765435 Methyl cyclopropyl ketone   sketch of Methyl cyclopropyl ketone
d C5H8O 1487156 Furan, 2,3-dihydro-5-methyl-   sketch of Furan, 2,3-dihydro-5-methyl-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
0.0 b
141.4 c
PM3
0.0 b
123.4 c
PM6
0.0 b
87.7 c
composite G1 82.0 a
0.0 b
68.2 c
67.1 d
G2MP2 82.8 a
0.0 b
66.6 c
68.9 d
G2 83.5 a
0.0 b
66.6 c
69.3 d
G3 82.0 a
0.0 b
68.0 c
68.1 d
G3B3 NC
NC
NC
G3MP2 NC
NC
G4
0.0 b
64.9 c
CBS-Q
0.0 b
66.1 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 68.0 a
0.0 b
164.2 c
51.1 d
67.2 a
0.0 b
104.5 c
66.8 d
67.2 a
0.0 b
104.5 c
66.8 d
81.4 a
0.0 b
84.9 c
72.2 d
92.2 a
0.0 b
76.8 c
82.8 d
91.6 a
0.0 b
74.6 c
81.7 d
89.8 a
0.0 b
74.1 c
80.3 d
91.6 a
0.0 b
77.8 c
82.9 d
89.7 a
0.0 b
73.6 c
80.4 d
89.8 a
0.0 b
74.2 c
78.4 d
NC
NC
88.2 a
0.0 b
77.8 c
79.9 d
90.0 a
0.0 b
73.7 c
80.9 d

0.0 b
72.1 c
73.9 d
90.7 a
0.0 b
79.0 c
81.6 d
84.1 a
0.0 b
73.4 d
 
density functional LSDA 43.9 a
0.0 b
155.3 c
37.8 d
64.8 a
0.0 b
110.3 c
73.6 d
64.8 a
0.0 b
110.3 c
73.6 d
71.8 a
0.0 b
88.2 c
69.7 d
66.2 a
0.0 b
78.3 c
62.7 d
66.6 a
0.0 b
77.5 c
62.9 d
70.0 a
0.0 b
76.8 c
64.6 d
71.1 a
0.0 b
80.3 c
69.6 d
69.7 a
0.0 b
75.6 c
67.2 d
63.2 a
0.0 b
77.4 c
59.0 d
 
0.0 b
78.1 c
66.2 a
0.0 b
79.4 c
64.0 d
64.8 a
0.0 b
73.8 c
60.1 d
68.7 a
0.0 b
79.7 c
64.4 d
  NC
NC
SVWN   64.8 a
0.0 b
110.3 c
73.6 d
    66.2 a
0.0 b
78.3 c
62.7 d

0.0 b
77.5 c
70.0 a
0.0 b
76.8 c
64.6 d

0.0 b
80.3 c

0.0 b
75.6 c

0.0 b
77.4 c
  71.3 a
0.0 b
78.1 c
68.3 d

0.0 b
79.4 c

0.0 b
73.8 c

0.0 b
79.7 c
   
BLYP 50.4 a
0.0 b
138.0 c
37.1 d
68.7 a
0.0 b
94.2 c
65.6 d

0.0 b
94.2 c
74.1 a
0.0 b
71.8 c
62.7 d
74.7 a
0.0 b
63.9 c
63.2 d
74.9 a
0.0 b
63.3 c
63.6 d
78.0 a
0.0 b
61.7 c
65.3 d

0.0 b
64.1 c
77.2 a
0.0 b
60.5 c
66.3 d
72.1 a
0.0 b
62.6 c
60.2 d
 
0.0 b
62.3 c
73.5 a
0.0 b
64.8 c
64.8 d
73.4 a
0.0 b
58.1 c
60.5 d
NC
NC
  NC
NC
B1B95 64.7 a
0.0 b
143.0 c
49.0 d
67.4 a
0.0 b
100.0 c
67.6 d
67.4 a
0.0 b
100.0 c
67.6 d
73.0 a
0.0 b
77.3 c
62.2 d
82.8 a
0.0 b
67.0 c
71.4 d
47.8 a
0.0 b
67.0 c
35.8 d
77.2 a
0.0 b
64.8 c
64.4 d
77.3 a
0.0 b
67.9 c
66.8 d
76.0 a
0.0 b
63.6 c
64.5 d
74.1 a
0.0 b
64.8 c
60.3 d
 
0.0 b
66.9 c
76.0 a
0.0 b
66.1 c
64.7 d
79.2 a
0.0 b
62.8 c
65.9 d
84.0 a
0.0 b
68.0 c
71.6 d
  NC
NC
B3LYP 55.3 a
0.0 b
146.7 c
42.4 d
70.2 a
0.0 b
100.0 c
69.1 d
70.2 a
0.0 b
100.0 c
69.1 d
77.2 a
0.0 b
78.3 c
67.2 d
78.2 a
0.0 b
69.7 c
68.0 d
78.2 a
0.0 b
68.8 c
68.0 d
80.1 a
0.0 b
67.5 c
69.2 d
80.7 a
0.0 b
70.1 c
71.8 d
79.4 a
0.0 b
66.1 c
69.9 d
75.3 a
0.0 b
67.9 c
64.4 d
  79.8 a
0.0 b
68.6 c
70.4 d
76.9 a
0.0 b
70.0 c
68.8 d
75.1 a
0.0 b
64.0 c
63.8 d
79.6 a
0.0 b
70.9 c
69.9 d
75.3 a
0.0 b
63.7 d
NC
NC
B3LYPultrafine  
0.0 b
100.0 c
    78.3 a
0.0 b
69.7 c
68.1 d

0.0 b
68.8 c

0.0 b
67.5 c

0.0 b
70.1 c
     
0.0 b
68.3 c

0.0 b
70.0 c

0.0 b
64.0 c

0.0 b
71.0 c
75.3 a
0.0 b
63.8 d
 
B3PW91 64.1 a
0.0 b
148.3 c
49.5 d
77.9 a
0.0 b
105.4 c
77.6 d
77.9 a
0.0 b
105.4 c
77.6 d
84.2 a
0.0 b
81.8 c
73.8 d
84.0 a
0.0 b
72.5 c
73.3 d
84.0 a
0.0 b
71.3 c
73.1 d
85.3 a
0.0 b
70.6 c
73.8 d
85.8 a
0.0 b
73.5 c
76.6 d
84.5 a
0.0 b
69.3 c
74.4 d
81.2 a
0.0 b
70.7 c
68.9 d
 
0.0 b
72.1 c
82.9 a
0.0 b
72.4 c
73.2 d
80.1 a
0.0 b
67.8 c
67.9 d
NC
NC
  NC
NC
mPW1PW91 64.8 a
0.0 b
151.6 c
51.0 d
82.8 a
0.0 b
107.7 c
84.0 d
77.3 a
0.0 b
108.0 c
78.7 d
84.4 a
0.0 b
84.5 c
75.3 d
89.7 a
0.0 b
74.7 c
80.2 d
89.7 a
0.0 b
73.3 c
79.8 d
90.8 a
0.0 b
72.8 c
80.4 d
91.3 a
0.0 b
75.7 c
83.1 d
84.9 a
0.0 b
71.4 c
75.6 d
81.7 a
0.0 b
72.8 c
70.3 d
 
0.0 b
74.4 c
88.6 a
0.0 b
74.2 c
79.9 d
80.5 a
0.0 b
70.0 c
69.1 d
85.2 a
0.0 b
76.3 c
75.0 d
  NC
NC
M06-2X
0.0 b
147.6 c

0.0 b
101.1 c

0.0 b
63.2 c

0.0 b
77.2 c
73.2 a
0.0 b
63.2 c
68.3 d

0.0 b
61.7 c

0.0 b
60.6 c

0.0 b
62.7 c

0.0 b
58.5 c

0.0 b
60.1 c
 
0.0 b
61.6 c

0.0 b
61.3 c

0.0 b
56.0 c

0.0 b
62.4 c
   
PBEPBE 58.0 a
0.0 b
142.3 c
45.3 d
76.1 a
0.0 b
102.2 c
76.1 d
76.1 a
0.0 b
102.2 c
76.4 d
82.1 a
0.0 b
77.9 c
72.5 d
80.8 a
0.0 b
68.5 c
70.7 d
80.9 a
0.0 b
67.6 c
70.7 d
83.8 a
0.0 b
66.6 c
72.4 d
83.8 a
0.0 b
69.4 c
74.9 d
82.5 a
0.0 b
65.3 c
72.8 d
78.1 a
0.0 b
67.1 c
66.6 d
NC
NC

0.0 b
68.1 c
79.8 a
0.0 b
68.6 c
71.1 d
78.5 a
0.0 b
63.9 c
66.5 d
82.8 a
0.0 b
69.7 c
71.9 d
  NC
NC
PBEPBEultrafine  
0.0 b
102.1 c
    80.9 a
0.0 b
68.5 c
70.8 d

0.0 b
67.5 c

0.0 b
66.6 c

0.0 b
69.4 c
     
0.0 b
68.1 c

0.0 b
68.6 c

0.0 b
63.9 c

0.0 b
69.7 c
   
PBE1PBE
0.0 b
152.2 c

0.0 b
108.5 c

0.0 b
108.5 c

0.0 b
85.1 c
85.0 a
0.0 b
75.0 c
75.9 d

0.0 b
75.0 c

0.0 b
72.9 c

0.0 b
76.0 c

0.0 b
71.6 c

0.0 b
73.0 c
 
0.0 b
74.8 c

0.0 b
74.2 c

0.0 b
70.4 c

0.0 b
76.3 c
   
HSEh1PBE
0.0 b
151.4 c
76.8 a
0.0 b
106.7 c
78.9 d

0.0 b
106.7 c

0.0 b
83.5 c
83.9 a
0.0 b
73.4 c
75.3 d

0.0 b
72.0 c
85.1 a
0.0 b
71.2 c
75.6 d

0.0 b
74.2 c

0.0 b
69.9 c

0.0 b
71.3 c
 
0.0 b
72.9 c

0.0 b
72.7 c
79.9 a
0.0 b
68.4 c
69.6 d

0.0 b
74.6 c
   
TPSSh  
0.0 b
98.5 c

0.0 b
98.5 c

0.0 b
74.2 c
77.0 a
0.0 b
64.8 c
65.6 d

0.0 b
63.8 c
78.1 a
0.0 b
63.1 c
66.0 d

0.0 b
65.4 c
  NC
NC
 
0.0 b
71.0 c

0.0 b
64.3 c
73.1 a
0.0 b
60.7 c
60.0 d

0.0 b
66.2 c
   
wB97X-D     83.2 a
0.0 b
108.2 c
85.9 d
  87.3 a
0.0 b
76.7 c
80.4 d
  88.2 a
0.0 b
74.1 c
80.7 d
  87.7 a
0.0 b
73.3 c
81.4 d
    85.8 a
0.0 b
83.4 c
84.6 d
88.2 a
0.0 b
74.1 c
80.7 d
83.7 a
0.0 b
70.8 c
75.0 d
  84.1 a
0.0 b
71.5 c
75.2 d
 
B97D3   74.5 a
0.0 b
101.2 c
76.9 d
    79.6 a
0.0 b
66.7 c
72.9 d
      81.0 a
0.0 b
63.9 c
74.8 d
            77.3 a
0.0 b
62.4 c
68.7 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 97.8 a
0.0 b
153.8 c
79.3 d
87.9 a
0.0 b
103.7 c
84.3 d
87.9 a
0.0 b
103.7 c
84.3 d
97.8 a
0.0 b
82.2 c
84.2 d
92.4 a
0.0 b
71.1 c
82.6 d
91.5 a
0.0 b
71.2 c
82.4 d

0.0 b
67.7 c
97.4 a
0.0 b
73.4 c
88.7 d
94.7 a
0.0 b
71.9 c
86.7 d
88.2 a
0.0 b
72.8 c
79.1 d
  88.1 a
0.0 b
70.6 c
80.4 d
94.2 a
0.0 b
74.4 c
87.6 d
83.0 a
0.0 b
69.9 c
73.9 d

0.0 b
75.3 c
   
MP2=FULL
0.0 b
153.8 c

0.0 b
103.6 c

0.0 b
103.6 c

0.0 b
82.1 c
92.2 a
0.0 b
71.1 c
82.6 d

0.0 b
71.1 c

0.0 b
67.6 c
97.5 a
0.0 b
73.3 c
88.9 d
94.9 a
0.0 b
71.7 c
87.0 d

0.0 b
78.2 c
 
0.0 b
70.3 c

0.0 b
74.0 c

0.0 b
68.7 c

0.0 b
75.1 c
   
MP3         83.2 a
0.0 b
74.9 c
75.2 d
 
0.0 b
71.9 c
       
0.0 b
74.5 c

0.0 b
77.4 c

0.0 b
74.2 c
     
MP3=FULL         83.0 a
0.0 b
74.9 c
75.1 d
  79.5 a
0.0 b
71.8 c
71.8 d
       
0.0 b
79.3 c

0.0 b
77.0 c

0.0 b
72.8 c
     
MP4  
0.0 b
105.8 c
   
0.0 b
74.2 c
     
0.0 b
75.4 c
   
0.0 b
73.4 c

0.0 b
77.5 c
 
0.0 b
78.4 c
   
MP4=FULL  
0.0 b
105.8 c
   
0.0 b
74.4 c
                       
B2PLYP
0.0 b
151.9 c

0.0 b
102.2 c

0.0 b
102.2 c

0.0 b
80.9 c
84.1 a
0.0 b
71.8 c
74.7 d

0.0 b
70.9 c

0.0 b
69.0 c

0.0 b
72.8 c

0.0 b
69.4 c

0.0 b
70.8 c
 
0.0 b
70.4 c

0.0 b
72.6 c
78.4 a
0.0 b
67.3 c
68.4 d

0.0 b
73.6 c
   
B2PLYP=FULL
0.0 b
151.9 c

0.0 b
102.2 c

0.0 b
102.2 c

0.0 b
80.9 c

0.0 b
71.8 c

0.0 b
70.9 c

0.0 b
68.9 c

0.0 b
72.8 c

0.0 b
69.4 c

0.0 b
72.2 c
 
0.0 b
70.4 c

0.0 b
72.5 c

0.0 b
66.9 c

0.0 b
73.6 c
   
B2PLYP=FULLultrafine         NC
NC
                       
Configuration interaction CID  
0.0 b
106.3 c

0.0 b
106.3 c

0.0 b
85.6 c

0.0 b
76.4 c
   
0.0 b
78.9 c
                 
CISD  
0.0 b
106.1 c

0.0 b
106.1 c

0.0 b
85.4 c

0.0 b
76.4 c
   
0.0 b
79.0 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
Quadratic configuration interaction QCISD   75.4 a
0.0 b
106.2 c

0.0 b
106.2 c

0.0 b
84.8 c

0.0 b
75.7 c

0.0 b
75.2 c

0.0 b
72.6 c

0.0 b
78.7 c

0.0 b
76.7 c

0.0 b
77.5 c
 
0.0 b
75.8 c

0.0 b
78.1 c
 
0.0 b
80.4 c
   
QCISD(T)        
0.0 b
74.8 c
           
0.0 b
74.3 c

0.0 b
77.8 c
       
QCISD(T)=FULL            
0.0 b
71.1 c
                   
Coupled Cluster CCD  
0.0 b
107.4 c

0.0 b
107.4 c

0.0 b
85.9 c

0.0 b
75.8 c

0.0 b
75.7 c

0.0 b
72.9 c

0.0 b
78.4 c

0.0 b
76.6 c

0.0 b
77.5 c
 
0.0 b
75.7 c

0.0 b
78.2 c
 
0.0 b
80.2 c
   
CCSD        
0.0 b
75.8 c
           
0.0 b
75.9 c

0.0 b
78.2 c
 
0.0 b
80.5 c
   
CCSD=FULL        
0.0 b
75.8 c
           
0.0 b
75.9 c

0.0 b
77.8 c
 
0.0 b
80.3 c
   
CCSD(T)        
0.0 b
74.7 c
           
0.0 b
74.3 c

0.0 b
77.8 c
       
CCSD(T)=FULL        
0.0 b
74.7 c
             
0.0 b
77.2 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 87.1 a
0.0 b
89.5 c
76.1 d
99.9 a
0.0 b
84.8 c
90.6 d
81.9 a
0.0 b
90.0 c
69.9 d
93.1 a
0.0 b
83.2 c
82.7 d
80.9 a
0.0 b
90.8 c
69.8 d
81.4 a
0.0 b
91.3 c
70.3 d
density functional B1B95 NC
NC
NC
NC
       
B3LYP 82.0 a
0.0 b
81.9 c
69.8 d
87.0 a
0.0 b
76.7 c
76.1 d
75.1 a
0.0 b
81.9 c
62.5 d
80.4 a
0.0 b
75.4 c
69.1 d
77.0 a
0.0 b
82.6 c
64.1 d
77.3 a
0.0 b
82.5 c
64.3 d
Moller Plesset perturbation MP2 100.6 a
0.0 b
80.6 c
85.2 d
103.1 a
0.0 b
76.3 c
90.9 d
91.6 a
0.0 b
76.6 c
77.5 d
93.4 a
0.0 b
72.5 c
82.0 d
93.9 a
0.0 b
81.4 c
80.4 d
94.4 a
0.0 b
81.7 c
80.8 d

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* NC
NC
NC
NC
NC
NC
MP2FC// B3LYP/6-31G* 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 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.