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IV.A.4. (XIV.F.)

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

Isomers of C5H8O

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
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
68.1 c
68.1 d
G3B3 80.8 a
0.0 b
67.9 c
67.3 d
G3MP2 80.4 a
0.0 b
68.4 c
66.9 d
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 		85.5 a
0.0 b
72.4 c
75.3 d 		88.2 a
0.0 b
77.8 c
80.0 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
81.6 d 		84.1 a
0.0 b
72.8 c
73.4 d
0.0 b
72.1 c
73.9 d
density functional LSDA 43.9 a
0.0 b
155.4 c
37.9 d 		65.0 a
0.0 b
110.2 c
73.8 d 		65.0 a
0.0 b
110.2 c
73.8 d 		71.9 a
0.0 b
88.3 c
69.8 d 		66.4 a
0.0 b
78.3 c
62.8 d 		66.7 a
0.0 b
77.5 c
63.1 d 		70.1 a
0.0 b
76.8 c
64.8 d 		71.3 a
0.0 b
80.4 c
69.8 d 		69.8 a
0.0 b
75.6 c
67.4 d 		63.3 a
0.0 b
77.4 c
59.1 d 		    66.3 a
0.0 b
79.4 c
64.2 d 		64.9 a
0.0 b
73.7 c
60.3 d 		68.8 a
0.0 b
79.7 c
64.6 d 		  64.9 a
0.0 b
73.7 c
60.3 d
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 		  70.0 a
0.0 b
76.8 c
64.6 d 		                   
BLYP 50.4 a
0.0 b
138.0 c
37.1 d 		68.8 a
0.0 b
94.1 c
65.7 d 		  74.2 a
0.0 b
71.7 c
62.8 d 		74.8 a
0.0 b
63.8 c
63.2 d 		75.0 a
0.0 b
75.4 c
63.6 d 		78.0 a
0.0 b
71.8 c
65.4 d 		  77.3 a
0.0 b
60.4 c
66.3 d 		72.2 a
0.0 b
62.6 c
60.3 d 		    73.6 a
0.0 b
64.9 c
64.9 d 		73.4 a
0.0 b
69.0 c
60.6 d 		77.8 a
0.0 b
74.4 c
66.3 d 		  73.4 a
0.0 b
69.0 c
60.6 d
B1B95 63.4 a
0.0 b
141.8 c
47.7 d 		74.8 a
0.0 b
99.3 c
75.0 d 		74.8 a
0.0 b
99.3 c
75.0 d 		82.9 a
0.0 b
75.9 c
72.1 d 		82.9 a
0.0 b
66.1 c
71.4 d 		82.5 a
0.0 b
63.8 c
70.5 d 		84.2 a
0.0 b
63.5 c
71.4 d 		84.9 a
0.0 b
66.5 c
74.4 d 		83.6 a
0.0 b
62.2 c
72.1 d 		79.8 a
0.0 b
63.5 c
66.0 d 		    81.8 a
0.0 b
64.7 c
70.5 d 		79.3 a
0.0 b
62.3 c
66.0 d 		84.0 a
0.0 b
67.5 c
71.6 d 		  79.3 a
0.0 b
62.3 c
66.0 d
B3LYP 55.4 a
0.0 b
146.7 c
42.4 d 		70.3 a
0.0 b
100.0 c
69.2 d 		70.3 a
0.0 b
100.0 c
69.2 d 		77.3 a
0.0 b
78.2 c
67.3 d 		78.2 a
0.0 b
69.7 c
68.0 d 		78.3 a
0.0 b
68.7 c
68.1 d 		80.2 a
0.0 b
77.7 c
69.3 d 		80.8 a
0.0 b
70.1 c
71.9 d 		79.4 a
0.0 b
66.1 c
69.9 d 		75.4 a
0.0 b
67.9 c
64.4 d
0.0 b
64.5 c
65.0 d 		79.8 a
0.0 b
68.5 c
70.3 d 		77.0 a
0.0 b
70.0 c
68.9 d 		75.1 a
0.0 b
64.0 c
63.9 d 		79.6 a
0.0 b
71.0 c
69.9 d 		  75.1 a
0.0 b
64.0 c
63.9 d
B3LYPultrafine         78.2 a
0.0 b
69.7 c
68.0 d 		                       
B3PW91 64.2 a
0.0 b
148.3 c
49.5 d 		78.0 a
0.0 b
105.3 c
77.7 d 		78.0 a
0.0 b
105.3 c
77.7 d 		84.2 a
0.0 b
81.8 c
73.8 d 		84.1 a
0.0 b
72.5 c
73.4 d 		84.1 a
0.0 b
71.2 c
73.2 d 		85.3 a
0.0 b
70.6 c
73.8 d 		85.9 a
0.0 b
73.4 c
76.7 d 		84.6 a
0.0 b
69.3 c
74.5 d 		81.2 a
0.0 b
70.7 c
69.0 d 		    82.9 a
0.0 b
72.4 c
73.3 d 		80.2 a
0.0 b
67.8 c
67.9 d 		84.7 a
0.0 b
83.5 c
73.6 d 		  80.2 a
0.0 b
67.8 c
67.9 d
mPW1PW91 64.8 a
0.0 b
151.7 c
51.0 d 		77.4 a
0.0 b
107.7 c
78.6 d 		77.4 a
0.0 b
107.9 c
78.8 d 		84.4 a
0.0 b
84.5 c
75.4 d 		84.5 a
0.0 b
74.8 c
74.9 d 		84.4 a
0.0 b
73.4 c
74.6 d 		85.7 a
0.0 b
82.8 c
75.3 d 		86.2 a
0.0 b
75.7 c
77.9 d 		84.9 a
0.0 b
71.4 c
75.7 d 		81.7 a
0.0 b
72.9 c
70.4 d 		    83.3 a
0.0 b
74.4 c
74.5 d 		80.6 a
0.0 b
70.1 c
69.2 d 		85.3 a
0.0 b
76.5 c
75.1 d 		  80.6 a
0.0 b
70.1 c
69.2 d
M06-2X         73.2 a
0.0 b
63.2 c
68.3 d 		                       
PBEPBE 58.0 a
0.0 b
142.3 c
45.3 d 		76.2 a
0.0 b
102.0 c
76.2 d 		76.2 a
0.0 b
102.0 c
76.6 d 		82.2 a
0.0 b
77.8 c
72.6 d 		80.9 a
0.0 b
68.5 c
70.7 d 		81.0 a
0.0 b
67.5 c
70.8 d 		83.8 a
0.0 b
66.6 c
72.4 d 		83.9 a
0.0 b
69.4 c
75.0 d 		82.6 a
0.0 b
65.3 c
72.9 d 		78.2 a
0.0 b
67.0 c
66.7 d 		79.9 a
0.0 b
64.2 c
68.0 d 		  79.9 a
0.0 b
68.6 c
71.2 d 		78.6 a
0.0 b
63.9 c
66.6 d 		82.9 a
0.0 b
69.8 c
72.0 d 		  78.6 a
0.0 b
63.9 c
66.6 d
PBEPBEultrafine         80.8 a
0.0 b
68.4 c
70.8 d 		                       
HSEh1PBE         83.9 a
0.0 b
73.4 c
75.3 d 		                       
Moller Plesset perturbation MP2FC 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 		97.9 a
0.0 b
82.2 c
84.2 d
0.0 b
71.1 c
82.6 d 		91.5 a
0.0 b
71.2 c
82.4 d 		89.2 a
0.0 b
67.7 c
79.1 d 		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
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
73.9 d 		     
MP2FU         92.2 a
0.0 b
71.1 c
82.5 d 		    97.5 a
0.0 b
73.3 c
88.9 d 		94.9 a
0.0 b
71.7 c
87.0 d 		               
MP3         83.2 a
0.0 b
74.9 c
75.2 d 		                       
B2PLYP         84.1 a
0.0 b
71.8 c
74.7 d 		  84.1 a
0.0 b
69.0 c
74.0 d 		                   
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 86.6 a
0.0 b
79.1 c
73.6 d 		89.4 a
0.0 b
72.3 c
77.2 d 		       
B3LYP 82.0 a
0.0 b
81.8 c
69.8 d 		87.1 a
0.0 b
76.7 c
76.2 d 		75.2 a
0.0 b
81.8 c
62.6 d 		80.4 a
0.0 b
75.3 c
69.1 d 		77.0 a
0.0 b
82.6 c
64.1 d 		77.3 a
0.0 b
82.4 c
64.4 d
Moller Plesset perturbation MP2FC 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* 164.3 a
0.0 b
131.0 c
133.7 d 		142.3 a
0.0 b
129.5 c
113.7 d 		    142.3 a
0.0 b
129.5 c
113.7 d
MP2FC// B3LYP/6-31G* 94.5 a
0.0 b
74.0 c
88.2 d 		       
MP2FC// MP2FC/6-31G*    
0.0 b
76.1 c
81.9 d
0.0 b
71.8 c
72.2 d 		 
Coupled Cluster CCSD// MP2FC/6-31G*      
0.0 b
77.5 c
70.8 d 		 
CCSD(T)// MP2FC/6-31G*      
0.0 b
76.0 c
69.5 d 		 
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.