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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | HCCH- | 74862 | acetylene anion | ![]() |
|
b | H2CC- | 2143693 | vinylidene anion | 0.0 | ![]() |
semi-empirical | AM1 | 459.5 a |
---|---|---|
PM3 | 435.8 a | |
PM6 | 378.7 a | |
composite | G1 | 19.5 a 0.0 b |
G2MP2 | 17.1 a 0.0 b |
|
G2 | 18.3 a 0.0 b |
|
G3 | 20.1 a 0.0 b |
|
G3B3 | 18.2 a 0.0 b |
|
G4 | 16.6 a 0.0 b |
|
CBS-Q | 14.1 a 0.0 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 127.0 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
103.9 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
99.2 a 0.0 b |
88.8 a 0.0 b |
0.0 b |
87.8 a 0.0 b |
84.1 a 0.0 b |
123.0 a 0.0 b |
122.5 a 0.0 b |
124.9 a 0.0 b |
ROHF | 100.6 a 0.0 b |
100.6 a 0.0 b |
103.5 a 0.0 b |
91.5 a 0.0 b |
0.0 b |
125.6 a 0.0 b |
89.2 a 0.0 b |
91.8 a 0.0 b |
-40.6 a 0.0 b |
89.8 a 0.0 b |
0.0 b |
89.1 a 0.0 b |
84.1 a 0.0 b |
-35.6 a 0.0 b |
-46.5 a 0.0 b |
-124.1 a 0.0 b |
|||
density functional | BLYP | 19.8 a 0.0 b |
26.8 a 0.0 b |
26.8 a 0.0 b |
24.8 a 0.0 b |
19.1 a 0.0 b |
19.9 a 0.0 b |
57.6 a 0.0 b |
-5.2 a 0.0 b |
-4.8 a 0.0 b |
20.2 a 0.0 b |
54.7 a 0.0 b |
19.8 a 0.0 b |
-4.5 a 0.0 b |
-6.0 a 0.0 b |
55.8 a 0.0 b |
9.1 a 0.0 b |
||
B1B95 | 36.6 a 0.0 b |
41.2 a 0.0 b |
41.2 a 0.0 b |
42.6 a 0.0 b |
34.1 a 0.0 b |
34.1 a 0.0 b |
69.6 a 0.0 b |
27.2 a 0.0 b |
26.2 a 0.0 b |
33.4 a 0.0 b |
66.6 a 0.0 b |
37.3 a 0.0 b |
36.8 a 0.0 b |
30.8 a 0.0 b |
67.2 a 0.0 b |
-73.3 a 0.0 b |
|||
B3LYP | 37.4 a 0.0 b |
40.4 a 0.0 b |
40.4 a 0.0 b |
41.1 a 0.0 b |
32.5 a 0.0 b |
33.3 a 0.0 b |
69.1 a 0.0 b |
68.7 a 0.0 b |
82.6 a 0.0 b |
32.7 a 0.0 b |
65.8 a 0.0 b |
36.1 a 0.0 b |
33.1 a 0.0 b |
134.6 a 0.0 b |
46.0 a 0.0 b |
68.1 a 0.0 b |
16.5 a 0.0 b |
13.6 a 0.0 b |
|
B3LYPultrafine | 40.4 a 0.0 b |
32.5 a 0.0 b |
33.3 a 0.0 b |
69.2 a 0.0 b |
68.7 a 0.0 b |
32.7 a 0.0 b |
65.8 a 0.0 b |
36.1 a 0.0 b |
33.1 a 0.0 b |
134.2 a 0.0 b |
68.1 a 0.0 b |
16.3 a 0.0 b |
|||||||
B3PW91 | 38.9 a 0.0 b |
43.3 a 0.0 b |
43.3 a 0.0 b |
44.9 a 0.0 b |
35.9 a 0.0 b |
37.6 a 0.0 b |
70.3 a 0.0 b |
30.8 a 0.0 b |
36.1 a 0.0 b |
35.8 a 0.0 b |
66.9 a 0.0 b |
39.3 a 0.0 b |
39.8 a 0.0 b |
35.5 a 0.0 b |
68.6 a 0.0 b |
13.5 a 0.0 b |
|||
mPW1PW91 | 43.8 a 0.0 b |
46.9 a 0.0 b |
46.9 a 0.0 b |
48.8 a 0.0 b |
40.3 a 0.0 b |
41.1 a 0.0 b |
74.5 a 0.0 b |
32.3 a 0.0 b |
38.5 a 0.0 b |
39.3 a 0.0 b |
70.1 a 0.0 b |
42.1 a 0.0 b |
43.0 a 0.0 b |
38.3 a 0.0 b |
72.3 a 0.0 b |
-2.7 a 0.0 b |
|||
M06-2X | 45.0 a 0.0 b |
47.4 a 0.0 b |
47.4 a 0.0 b |
49.3 a 0.0 b |
40.8 a 0.0 b |
40.9 a 0.0 b |
75.3 a 0.0 b |
36.4 a 0.0 b |
40.9 a 0.0 b |
40.6 a 0.0 b |
45.5 a 0.0 b |
43.5 a 0.0 b |
40.1 a 0.0 b |
65.3 a 0.0 b |
22.9 a 0.0 b |
||||
PBEPBE | 20.2 a 0.0 b |
29.0 a 0.0 b |
29.0 a 0.0 b |
28.1 a 0.0 b |
21.6 a 0.0 b |
22.1 a 0.0 b |
57.6 a 0.0 b |
22.4 a 0.0 b |
22.5 a 0.0 b |
22.1 a 0.0 b |
54.6 a 0.0 b |
24.5 a 0.0 b |
15.8 a 0.0 b |
59.4 a 0.0 b |
53.9 a 0.0 b |
-11.6 a 0.0 b |
|||
PBEPBEultrafine | 29.1 a 0.0 b |
21.6 a 0.0 b |
22.1 a 0.0 b |
57.6 a 0.0 b |
-5.9 a 0.0 b |
22.1 a 0.0 b |
54.6 a 0.0 b |
24.5 a 0.0 b |
15.9 a 0.0 b |
59.4 a 0.0 b |
0.0 b |
-11.5 a 0.0 b |
|||||||
PBE1PBE | 42.5 a 0.0 b |
45.9 a 0.0 b |
45.9 a 0.0 b |
47.7 a 0.0 b |
39.3 a 0.0 b |
39.3 a 0.0 b |
72.9 a 0.0 b |
32.0 a 0.0 b |
31.3 a 0.0 b |
38.1 a 0.0 b |
69.0 a 0.0 b |
41.0 a 0.0 b |
41.6 a 0.0 b |
37.8 a 0.0 b |
71.0 a 0.0 b |
11.7 a 0.0 b |
|||
HSEh1PBE | 42.5 a 0.0 b |
45.9 a 0.0 b |
45.9 a 0.0 b |
47.4 a 0.0 b |
38.3 a 0.0 b |
39.7 a 0.0 b |
72.4 a 0.0 b |
28.6 a 0.0 b |
36.0 a 0.0 b |
37.9 a 0.0 b |
68.9 a 0.0 b |
40.9 a 0.0 b |
41.2 a 0.0 b |
35.0 a 0.0 b |
71.0 a 0.0 b |
-8.8 a 0.0 b |
|||
TPSSh | 33.7 a 0.0 b |
41.9 a 0.0 b |
41.9 a 0.0 b |
42.9 a 0.0 b |
33.9 a 0.0 b |
34.4 a 0.0 b |
70.9 a 0.0 b |
22.7 a 0.0 b |
32.0 a 0.0 b |
33.6 a 0.0 b |
67.1 a 0.0 b |
37.8 a 0.0 b |
37.5 a 0.0 b |
31.4 a 0.0 b |
51.5 a 0.0 b |
69.3 a 0.0 b |
-71.0 a 0.0 b |
0.0 b |
|
wB97X-D | 46.9 a 0.0 b |
49.0 a 0.0 b |
49.0 a 0.0 b |
50.6 a 0.0 b |
42.3 a 0.0 b |
42.7 a 0.0 b |
54.4 a 0.0 b |
41.5 a 0.0 b |
44.2 a 0.0 b |
41.6 a 0.0 b |
50.5 a 0.0 b |
45.7 a 0.0 b |
45.5 a 0.0 b |
44.4 a 0.0 b |
42.4 a 0.0 b |
99.8 a 0.0 b |
76.1 a 0.0 b |
0.0 b |
|
B97D3 | 25.8 a 0.0 b |
34.1 a 0.0 b |
34.1 a 0.0 b |
32.8 a 0.0 b |
26.6 a 0.0 b |
27.2 a 0.0 b |
67.6 a 0.0 b |
-0.7 a 0.0 b |
-2.0 a 0.0 b |
28.4 a 0.0 b |
66.9 a 0.0 b |
33.1 a 0.0 b |
28.5 a 0.0 b |
24.5 a 0.0 b |
64.5 a 0.0 b |
67.9 a 0.0 b |
3.6 a 0.0 b |
-22.8 a 0.0 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 | ||
Moller Plesset perturbation | MP2 | 31.6 a 0.0 b |
38.8 a 0.0 b |
38.8 a 0.0 b |
248.1 a 0.0 b |
80.3 a 0.0 b |
80.5 a 0.0 b |
45.0 a 0.0 b |
191.0 a 0.0 b |
250.1 a 0.0 b |
101.0 a 0.0 b |
34.7 a 0.0 b |
34.6 a 0.0 b |
74.6 a 0.0 b |
13.2 a 0.0 b |
28.9 a 0.0 b |
82.5 a 0.0 b |
56.0 a 0.0 b |
0.0 b |
MP2=FULL | 31.5 a 0.0 b |
38.9 a 0.0 b |
38.9 a 0.0 b |
448.3 a 0.0 b |
99.5 a 0.0 b |
99.4 a 0.0 b |
43.3 a 0.0 b |
135.9 a 0.0 b |
165.1 a 0.0 b |
220.1 a 0.0 b |
33.1 a 0.0 b |
33.0 a 0.0 b |
82.0 a 0.0 b |
36.3 a 0.0 b |
25.9 a 0.0 b |
79.4 a 0.0 b |
-101.7 a 0.0 b |
0.0 b |
|
ROMP2 | 86.2 a 0.0 b |
20.3 a 0.0 b |
20.3 a 0.0 b |
22.5 a 0.0 b |
23.1 a 0.0 b |
24.2 a 0.0 b |
51.7 a 0.0 b |
19.8 a 0.0 b |
24.7 a 0.0 b |
27.1 a 0.0 b |
a | 14.2 a 0.0 b |
31.2 a 0.0 b |
23.5 a 0.0 b |
a | ||||
MP3 | 0.0 b |
61.1 a 0.0 b |
54.4 a 0.0 b |
46.0 a 0.0 b |
0.0 b |
54.5 a 0.0 b |
|||||||||||||
MP3=FULL | 66.0 a 0.0 b |
66.0 a 0.0 b |
52.7 a 0.0 b |
375.2 a 0.0 b |
367.3 a 0.0 b |
60.2 a 0.0 b |
69.8 a 0.0 b |
77.0 a 0.0 b |
132.2 a 0.0 b |
53.4 a 0.0 b |
45.4 a 0.0 b |
376.1 a 0.0 b |
49.6 a 0.0 b |
91.0 a 0.0 b |
75.9 a 0.0 b |
||||
MP4 | 38.2 a 0.0 b |
0.0 b |
0.0 b |
47.2 a 0.0 b |
68.7 a 0.0 b |
0.0 b |
105.5 a 0.0 b |
0.0 b |
70.5 a 0.0 b |
||||||||||
MP4=FULL | 38.2 a 0.0 b |
0.0 b |
0.0 b |
44.0 a 0.0 b |
0.0 b |
55.8 a 0.0 b |
151.5 a 0.0 b |
63.8 a 0.0 b |
|||||||||||
B2PLYP | 33.7 a 0.0 b |
35.2 a 0.0 b |
35.2 a 0.0 b |
33.9 a 0.0 b |
28.7 a 0.0 b |
29.2 a 0.0 b |
65.2 a 0.0 b |
16.4 a 0.0 b |
25.7 a 0.0 b |
29.2 a 0.0 b |
56.4 a 0.0 b |
28.6 a 0.0 b |
32.4 a 0.0 b |
26.0 a 0.0 b |
41.5 a 0.0 b |
6.2 a 0.0 b |
|||
B2PLYP=FULL | 33.7 a 0.0 b |
35.2 a 0.0 b |
35.2 a 0.0 b |
33.9 a 0.0 b |
28.6 a 0.0 b |
29.3 a 0.0 b |
65.2 a 0.0 b |
16.4 a 0.0 b |
25.7 a 0.0 b |
29.1 a 0.0 b |
61.4 a 0.0 b |
28.7 a 0.0 b |
32.5 a 0.0 b |
25.7 a 0.0 b |
41.5 a 0.0 b |
-12.5 a 0.0 b |
|||
Configuration interaction | CID | 83.3 a 0.0 b |
83.3 a 0.0 b |
60.7 a 0.0 b |
146.9 a 0.0 b |
66.8 a 0.0 b |
63.5 a 0.0 b |
158.8 a 0.0 b |
60.0 a 0.0 b |
||||||||||
CISD | 64.1 a 0.0 b |
64.1 a 0.0 b |
55.1 a 0.0 b |
255.1 a 0.0 b |
64.9 a 0.0 b |
62.7 a 0.0 b |
253.7 a 0.0 b |
58.3 a 0.0 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 | ||
Quadratic configuration interaction | QCISD | 33.1 a 0.0 b |
33.1 a 0.0 b |
21.2 a 0.0 b |
39.5 a 0.0 b |
41.1 a 0.0 b |
52.1 a 0.0 b |
59.2 a 0.0 b |
66.2 a 0.0 b |
54.9 a 0.0 b |
51.0 a 0.0 b |
23.3 a 0.0 b |
33.2 a 0.0 b |
75.8 a 0.0 b |
74.1 a 0.0 b |
10.8 a 0.0 b |
|||
QCISD(T) | 47.2 a 0.0 b |
79.6 a 0.0 b |
42.5 a 0.0 b |
60.2 a 0.0 b |
129.6 a 0.0 b |
127.5 a 0.0 b |
72.9 a 0.0 b |
66.7 a 0.0 b |
|||||||||||
QCISD(T)=FULL | 47.8 a 0.0 b |
44.8 a 0.0 b |
42.2 a 0.0 b |
123.3 a 0.0 b |
153.7 a 0.0 b |
63.2 a 0.0 b |
71.6 a 0.0 b |
64.1 a 0.0 b |
65.4 a 0.0 b |
||||||||||
QCISD(TQ) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||||
QCISD(TQ)=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||
Coupled Cluster | CCD | 56.6 a 0.0 b |
56.6 a 0.0 b |
68.5 a 0.0 b |
249.3 a 0.0 b |
0.0 b |
62.4 a 0.0 b |
84.2 a 0.0 b |
91.1 a 0.0 b |
390.5 a 0.0 b |
56.1 a 0.0 b |
47.8 a 0.0 b |
169.6 a 0.0 b |
56.5 a 0.0 b |
94.5 a 0.0 b |
80.8 a 0.0 b |
|||
CCSD | 49.1 a 0.0 b |
50.8 a 0.0 b |
53.7 a 0.0 b |
95.3 a 0.0 b |
12.6 a 0.0 b |
83.8 a 0.0 b |
52.1 a 0.0 b |
35.3 a 0.0 b |
52.7 a 0.0 b |
41.8 a 0.0 b |
-72.0 a 0.0 b |
78.6 a 0.0 b |
11.2 a 0.0 b |
||||||
CCSD=FULL | 54.9 a 0.0 b |
103.6 a 0.0 b |
51.7 a 0.0 b |
35.3 a 0.0 b |
54.7 a 0.0 b |
40.1 a 0.0 b |
0.2 a 0.0 b |
78.0 a 0.0 b |
5.2 a 0.0 b |
||||||||||
CCSD(T) | 0.0 b |
85.5 a 0.0 b |
47.2 a 0.0 b |
154.2 a 0.0 b |
58.0 a 0.0 b |
95.4 a 0.0 b |
43.8 a 0.0 b |
29.4 a 0.0 b |
0.0 b |
37.0 a 0.0 b |
-5.6 a 0.0 b |
77.4 a 0.0 b |
21.0 a 0.0 b |
-57.3 a 0.0 b |
|||||
CCSD(T)=FULL | 86.5 a 0.0 b |
43.1 a 0.0 b |
28.8 a 0.0 b |
124.8 a 0.0 b |
32.2 a 0.0 b |
1.9 a 0.0 b |
75.3 a 0.0 b |
26.4 a 0.0 b |
-61.7 a 0.0 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 118.4 a 0.0 b |
0.0 b |
128.3 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
88.1 a 0.0 b |
||
ROHF | 89.3 a 0.0 b |
|||||||||
density functional | BLYP | 21.5 a 0.0 b |
||||||||
B1B95 | 37.3 a 0.0 b |
|||||||||
B3LYP | 57.8 a 0.0 b |
50.1 a 0.0 b |
43.7 a 0.0 b |
36.9 a 0.0 b |
46.3 a 0.0 b |
46.2 a 0.0 b |
36.6 a 0.0 b |
|||
B3LYPultrafine | 36.6 a 0.0 b |
|||||||||
B3PW91 | 39.4 a 0.0 b |
|||||||||
mPW1PW91 | 42.2 a 0.0 b |
|||||||||
M06-2X | 43.9 a 0.0 b |
|||||||||
PBEPBE | 25.3 a 0.0 b |
|||||||||
PBEPBEultrafine | 25.3 a 0.0 b |
|||||||||
PBE1PBE | 41.0 a 0.0 b |
|||||||||
HSEh1PBE | 41.0 a 0.0 b |
|||||||||
TPSSh | 38.2 a 0.0 b |
|||||||||
wB97X-D | 63.2 a 0.0 b |
54.5 a 0.0 b |
58.5 a 0.0 b |
45.5 a 0.0 b |
53.2 a 0.0 b |
53.3 a 0.0 b |
45.9 a 0.0 b |
|||
B97D3 | 34.7 a 0.0 b |
|||||||||
Moller Plesset perturbation | MP2 | 40.8 a 0.0 b |
50.1 a 0.0 b |
25.9 a 0.0 b |
304.2 a 0.0 b |
36.1 a 0.0 b |
35.7 a 0.0 b |
39.6 a 0.0 b |
||
MP2=FULL | 37.4 a 0.0 b |
|||||||||
ROMP2 | 23.0 a 0.0 b |
|||||||||
MP3 | 52.7 a 0.0 b |
|||||||||
MP3=FULL | 51.8 a 0.0 b |
|||||||||
MP4 | 66.1 a 0.0 b |
|||||||||
MP4=FULL | 56.2 a 0.0 b |
|||||||||
B2PLYP | 32.6 a 0.0 b |
|||||||||
B2PLYP=FULL | 32.6 a 0.0 b |
|||||||||
Configuration interaction | CID | 59.2 a 0.0 b |
||||||||
CISD | 57.8 a 0.0 b |
|||||||||
Quadratic configuration interaction | QCISD | 43.4 a 0.0 b |
||||||||
QCISD(T) | 35.9 a 0.0 b |
|||||||||
QCISD(T)=FULL | 35.7 a 0.0 b |
|||||||||
QCISD(TQ) | 0.0 b |
|||||||||
QCISD(TQ)=FULL | 0.0 b |
|||||||||
Coupled Cluster | CCD | 54.5 a 0.0 b |
||||||||
CCSD | 46.0 a 0.0 b |
|||||||||
CCSD=FULL | 45.9 a 0.0 b |
|||||||||
CCSD(T) | 39.1 a 0.0 b |
|||||||||
CCSD(T)=FULL | 38.3 a 0.0 b |