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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 | CH2CHCH2CH2CH3 | 109671 | 1-pentene | ![]() |
|
b | C5H10 | 287923 | Cyclopentane | 0.0 | ![]() |
c | C5H10 | 513359 | 2-Butene, 2-methyl- | 31.1 | ![]() |
d | C5H10 | 563462 | 1-Butene, 2-methyl- | 36.3 | ![]() |
e | C5H10 | 627203 | 2-Pentene, (Z)- | 45.8 | ![]() |
f | C5H10 | 646048 | 2-Pentene, (E)- | 39.9 | ![]() |
g | C5H10 | 1630940 | Cyclopropane, 1,1-dimethyl- | 65.3 | ![]() |
composite | G1 | NC NC NC |
---|---|---|
G2MP2 | NC NC NC |
|
G3B3 | NC NC NC NC 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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 175.9 a 0.0 b 153.7 c 164.1 d 168.4 e 165.4 f 148.8 g |
59.0 a 0.0 b 46.5 c 50.3 d 56.9 e 54.2 f 103.5 g |
59.0 a 0.0 b 46.5 c 50.3 d 56.9 e 54.2 f 103.5 g |
39.7 a 0.0 b 22.1 c 30.1 d 34.9 e 31.6 f 81.0 g |
49.2 a 0.0 b 33.9 c 40.9 d 45.3 e 41.7 f 72.0 g |
NC NC NC NC NC NC |
39.0 a 0.0 b 26.8 c 31.8 d 36.9 e 33.7 f 66.6 g |
NC NC NC NC NC NC |
38.9 a 0.0 b 25.6 c 31.1 d 36.3 e 32.5 f 67.2 g |
44.6 a 0.0 b 28.5 c 35.5 d 40.8 e 36.6 f 67.7 g |
34.0 a 0.0 b 21.1 c 26.3 d 31.9 e 28.2 f 63.9 g |
NC NC NC NC NC NC |
40.7 a 0.0 b 26.3 c 33.0 d 37.7 e 33.4 f 68.3 g |
34.6 a 0.0 b 21.4 c 27.0 d 32.1 e 28.3 f 64.9 g |
40.7 a 0.0 b 29.0 c 33.7 d 39.3 e 35.2 f 70.6 g |
0.0 b 20.4 c 25.9 d 31.0 e 27.3 f 64.6 g |
34.6 a 0.0 b 21.4 c 27.0 d 32.1 e 28.3 f 64.9 g |
33.4 a 0.0 b 20.4 c 25.9 d 31.0 e 27.3 f 64.6 g |
density functional | LSDA | NC NC NC NC NC |
0.0 b 72.6 c 85.6 d 92.9 e 88.2 f 107.0 g |
0.0 b 72.6 c 85.6 d 92.9 e 88.2 f 107.0 g |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
0.0 b 50.5 c 65.7 d 72.5 e 67.2 f 66.9 g |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
0.0 b 55.1 c 71.4 d 77.4 e 71.5 f 73.0 g |
0.0 b 46.2 c 61.7 d 68.5 e 62.7 f 65.7 g |
0.0 b 54.7 c 69.2 d 77.1 e 71.1 f 69.7 g |
NC NC NC NC NC |
||||
BLYP | 123.5 a 0.0 b 97.7 c 110.7 d 113.1 e 111.6 f 124.4 g |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
26.6 a 0.0 b 5.0 c 16.2 d 19.0 e 15.8 f 57.9 g |
33.1 a 0.0 b 7.5 c 20.0 d 24.3 e 20.6 f 57.1 g |
33.8 a 0.0 b 11.9 c 23.5 d 26.4 e 22.5 f 62.7 g |
22.1 a 0.0 b 0.4 c 11.7 d 14.6 e 11.3 f 54.5 g |
0.0 b 11.9 c 21.9 d 26.1 e 22.4 f 59.9 g |
NC NC NC NC NC NC |
|||||
B1B95 | 150.3 a 0.0 b 124.8 c 138.7 d 141.1 e 139.0 f 125.8 g |
80.2 a 0.0 b 59.2 c 67.6 d 73.7 e 70.1 f 98.4 g |
80.2 a 0.0 b 59.2 c 67.6 d 73.7 e 70.1 f 98.4 g |
62.5 a 0.0 b 31.2 c 44.2 d 48.5 e 45.0 f 72.5 g |
67.7 a 0.0 b 40.4 c 53.2 d 57.6 e 53.8 f 62.5 g |
102.2 a 0.0 b 37.1 c 50.0 d 54.2 e 50.3 f 60.1 g |
57.6 a 0.0 b 33.8 c 45.3 d 49.6 e 46.1 f 57.0 g |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
64.7 a 0.0 b 35.6 c 48.5 d 53.6 e 49.4 f 58.1 g |
63.5 a 0.0 b 36.9 c 49.3 d 53.0 e 48.9 f 61.4 g |
59.0 a 0.0 b 33.0 c 44.4 d 49.1 e 45.0 f 57.7 g |
NC NC NC NC NC |
NC NC |
0.0 b 33.0 c 44.4 d 49.1 e 45.0 f 57.7 g |
||||
B3LYP | 142.3 a 0.0 b 116.2 c 129.2 d 132.1 e 130.1 f 132.0 g |
61.4 a 0.0 b 42.4 c 50.8 d 55.8 e 53.0 f 99.9 g |
61.4 a 0.0 b 42.4 c 50.8 d 55.8 e 53.0 f 99.9 g |
NC NC NC NC NC NC |
48.1 a 0.0 b 23.4 c 35.5 d 39.8 e 36.0 f 65.4 g |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
42.2 a 0.0 b 21.0 c 31.7 d 35.1 e 31.4 f 66.3 g |
38.7 a 0.0 b 17.4 c 27.8 d 31.7 e 28.1 f 61.9 g |
NC NC NC NC NC NC |
0.0 b 12.6 c 22.8 d 27.1 e 23.6 f 57.5 g |
35.1 a 0.0 b 14.8 c 24.8 d 28.6 e 25.2 f 61.2 g |
45.3 a 0.0 b 23.4 c 34.6 d 38.2 e 34.0 f 66.3 g |
34.2 a 0.0 b 12.7 c 23.5 d 27.3 e 23.6 f 58.6 g |
NC NC NC NC NC NC |
33.5 a 0.0 b 12.3 c 22.8 d 26.7 e 23.2 f 58.3 g |
34.2 a 0.0 b 12.7 c 23.5 d 27.3 e 23.6 f 58.6 g |
||
B3LYPultrafine | 49.5 a 0.0 b 23.4 c 35.5 d 39.8 e 36.0 f 65.5 g |
NC NC NC |
33.5 a 0.0 b 12.3 c 22.8 d 26.8 e 23.3 f 58.4 g |
||||||||||||||||
B3PW91 | 153.9 a 0.0 b 127.0 c 140.8 d 143.2 e 141.1 f 132.9 g |
79.1 a 0.0 b 59.5 c 68.3 d 73.5 e 70.3 f 103.5 g |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
56.5 a 0.0 b 33.2 c 44.8 d 48.4 e 44.6 f 63.7 g |
62.1 a 0.0 b 35.8 c 48.9 d 53.1 e 48.9 f 64.1 g |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
0.0 b 38.3 c 49.4 d 53.9 e 49.5 f 66.4 g |
NC NC NC NC NC NC |
|||||
mPW1PW91 | 161.0 a 0.0 b 133.8 c 147.5 d 150.4 e 148.1 f 135.6 g |
79.8 a 0.0 b 65.5 c 73.8 d 79.7 e 76.5 f |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
66.0 a 0.0 b 45.1 c 57.7 d 61.9 e 57.9 f |
NC NC NC NC NC |
58.4 a 0.0 b 40.6 c 51.5 d 55.7 e 52.1 f 65.0 g |
NC NC NC NC NC NC |
61.9 a 0.0 b 38.5 c 49.8 d 54.1 e 50.1 f 65.4 g |
67.5 a 0.0 b 41.2 c 54.0 d 58.8 e 54.4 f 66.0 g |
NC NC NC NC NC NC |
58.9 a 0.0 b 39.6 c 46.9 d 51.0 e 46.9 f 63.5 g |
0.0 b 43.4 c 54.2 d 59.2 e 54.8 f 68.3 g |
58.9 a 0.0 b 39.6 c 46.9 d 51.0 e 46.9 f 63.5 g |
|||||
M06-2X | 76.2 a 0.0 b 58.4 c 64.3 d 74.1 e 69.5 f 99.0 g |
62.3 a 0.0 b 38.3 c 47.7 d 56.8 e 51.1 f 57.5 g |
|||||||||||||||||
PBEPBE | 144.5 a 0.0 b 115.7 c 130.3 d 132.8 e 130.9 f 126.7 g |
NC NC NC NC NC NC |
77.1 a 0.0 b 55.8 c 65.7 d 71.0 e 67.9 f 100.9 g |
54.0 a 0.0 b 25.8 c 39.9 d 43.9 e 40.1 f 73.3 g |
61.7 a 0.0 b 33.2 c 47.4 d 51.5 e 47.5 f 63.6 g |
60.5 a 0.0 b 32.3 c 46.6 d 50.4 e 46.3 f 62.6 g |
53.9 a 0.0 b 29.1 c 41.5 d 45.5 e 41.9 f 59.0 g |
57.4 a 0.0 b 32.4 c 45.1 d 48.5 e 44.6 f 65.0 g |
54.0 a 0.0 b 28.5 c 41.2 d 45.0 e 41.1 f 60.5 g |
NC NC NC NC NC NC |
59.6 a 0.0 b 33.4 c 47.0 d 50.3 e 46.0 f 64.6 g |
NC NC NC NC NC NC |
0.0 b 33.6 c 45.6 d 46.0 f 62.4 g |
NC NC NC NC NC NC |
|||||
PBEPBEultrafine | 0.0 b 33.5 c 47.6 d 51.7 e 47.8 f 63.9 g |
||||||||||||||||||
PBE1PBE | NC NC NC NC NC NC |
||||||||||||||||||
HSEh1PBE | 84.5 a 0.0 b 64.7 c 73.4 d 79.6 e 76.2 f 104.4 g |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
59.0 a 0.0 b 34.3 c 46.3 d 50.8 e 46.6 f 61.4 g |
|||||||||||||||
TPSSh | 60.5 a 0.0 b 35.7 c 47.9 d 51.7 e 48.2 f 63.3 g |
52.9 a 0.0 b 31.4 c 42.0 d 45.7 e 42.5 f 58.9 g |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
|||||||||||||||
wB97X-D | NC NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
55.2 a 0.0 b 33.8 c 43.3 d 50.5 e 45.5 f 63.5 g |
|||||||||||
B97D3 | 58.2 a 0.0 b 39.8 c 46.9 d 54.0 e 51.6 f 98.6 g |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
34.8 a 0.0 b 11.7 c 21.5 d 27.5 e 24.1 f 57.9 g |
NC NC NC NC NC NC |
33.4 a 0.0 b 9.2 c 19.5 d 25.6 e 22.1 f 53.8 g |
|||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 129.0 a 0.0 b 105.1 c 115.6 d 121.0 e 119.0 f 136.3 g |
56.0 a 0.0 b 39.0 c 43.8 d 54.4 e 51.8 f 95.6 g |
56.0 a 0.0 b 39.0 c 43.8 d 54.4 e 51.8 f 95.6 g |
NC NC NC NC NC NC |
64.6 a 0.0 b 42.0 c 50.6 d 59.4 e 55.6 f 63.2 g |
64.7 a 0.0 b 42.8 c 50.9 d 59.9 e 56.1 f 63.4 g |
56.3 a 0.0 b |
64.8 a 0.0 b 45.2 c 51.9 d 61.1 e 57.6 f 65.7 g |
63.4 a 0.0 b 43.8 c 50.3 d 59.8 e 56.4 f 63.9 g |
69.1 a 0.0 b 45.8 c 54.1 d 64.1 e 60.4 f 64.5 g |
56.2 a 0.0 b 36.4 c 42.1 d 52.1 e 49.4 f 59.7 g |
63.5 a 0.0 b 42.8 c 50.3 d 59.2 e 55.4 f 67.0 g |
60.5 a 0.0 b 55.2 e 61.8 g |
NC NC |
NC NC NC |
|||
MP2=FULL | 129.2 a 0.0 b |
NC NC NC |
NC NC NC |
NC NC NC |
65.3 a 0.0 b 42.5 c 51.1 d 60.1 e 56.3 f 62.9 g |
65.4 a 0.0 b 43.2 c 51.4 d 60.6 e 56.8 f 63.0 g |
57.1 a 0.0 b 37.1 c 43.0 d 53.1 e 50.4 f 57.0 g |
65.8 a 0.0 b 46.0 c 62.1 e 58.6 f 65.2 g |
64.5 a 0.0 b 44.6 c 51.1 d 60.8 e 57.4 f 63.3 g |
NC NC NC |
NC NC NC |
||||||||
MP3 | 60.6 a 0.0 b 40.1 c 48.4 d 55.7 e 51.2 f 67.2 g |
||||||||||||||||||
MP3=FULL | 60.9 a 0.0 b 40.5 c 48.8 d 56.3 e 51.8 f 66.9 g |
0.0 b 35.7 c 41.3 d 49.9 e 46.3 f 61.9 g |
|||||||||||||||||
B2PLYP | 54.2 a 0.0 b 30.7 c 41.1 d 47.1 e 43.3 f 66.5 g |
0.0 b 21.7 c 30.9 d 37.0 e 33.4 f 61.1 g |
|||||||||||||||||
B2PLYP=FULLultrafine | NC NC NC NC |
||||||||||||||||||
Configuration interaction | CID | NC NC |
63.0 a 0.0 b 43.5 c 51.7 d 58.3 e 54.1 f 68.9 g |
||||||||||||||||
CISD | NC NC |
62.2 a 0.0 b 42.8 c 51.0 d 57.6 e 53.5 f 69.0 g |
|||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 49.5 a 0.0 b 35.2 c 39.1 d 48.6 e 45.8 f 98.6 g |
NC NC |
NC NC |
NC NC NC |
NC NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||||||
Coupled Cluster | CCD | NC NC |
NC NC |
NC NC |
58.0 a 0.0 b 38.8 c 46.7 d 53.8 e 49.6 f 67.4 g |
NC NC |
NC NC |
NC NC |
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 52.0 a 0.0 b 38.3 c 43.4 d 49.1 e 45.2 f 88.6 g |
62.5 a 0.0 b 51.7 c 55.6 d 61.1 e 56.7 f 80.8 g |
45.3 a 0.0 b 29.9 c 35.9 d 41.6 e 38.7 f 85.7 g |
47.9 a 0.0 b 35.5 c 40.3 d 45.6 e 42.6 f 76.0 g |
41.6 a 0.0 b 25.3 c 31.3 d 37.2 e 34.7 f 86.4 g |
42.3 a 0.0 b 25.8 c 31.8 d 37.8 e 35.3 f 86.6 g |
NC NC NC NC NC NC |
||
density functional | B1B95 | 75.6 a 0.0 b 51.5 c 63.3 d 67.4 e 63.1 f 78.5 g |
84.8 a 0.0 b 61.8 c 72.6 d 77.3 e 72.7 f 70.3 g |
|||||||
B3LYP | 53.3 a 0.0 b 33.1 c 41.9 d 47.0 e 43.2 f 81.5 g |
-89532.9 a -89552.3 c -89544.1 d -89538.6 e -89542.7 f -89520.0 g |
44.6 a 0.0 b 23.1 c 32.6 d 37.8 e 34.7 f 78.8 g |
-89595.0 a -89615.3 c -89606.4 d -89601.3 e -89604.4 f -89572.3 g |
43.6 a 0.0 b 18.9 c 29.0 d 35.2 e 32.6 f 77.2 g |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
|||
PBEPBE | 50.7 a 0.0 b 24.8 c 37.9 d 41.7 e 37.9 f 57.7 g |
|||||||||
Moller Plesset perturbation | MP2 | 51.5 a 0.0 b 30.5 c 35.8 d 48.6 e 43.9 f 74.5 g |
78.6 a 0.0 b 58.6 c 64.1 d 75.5 e 70.5 f 69.5 g |
-87887.2 a -87908.5 c -87903.8 d -87890.1 e -87894.1 f |
-88656.3 a -88676.0 c -88671.2 d -88659.2 e -88662.3 f -88657.8 g |
40.1 a 0.0 b 19.7 c 23.9 d 36.2 e 34.3 f 72.2 g |
40.3 a 0.0 b 19.7 c 23.8 d 36.3 e 34.4 f 72.1 g |
60.8 a 0.0 b 38.5 c 46.0 d 55.6 e 52.0 f 61.5 g |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
||
MP2FC// B3LYP/6-31G* | NC NC NC NC NC |
|||||
MP2FC// MP2FC/6-31G* | NC NC NC NC NC |
NC NC NC NC NC NC |
||||
MP4// HF/6-31G* | NC NC NC NC NC |
|||||
Coupled Cluster | CCSD// HF/6-31G* | NC NC NC NC NC |
||||
CCSD(T)// HF/6-31G* | NC NC NC NC NC |
|||||
CCSD// MP2FC/6-31G* | NC NC NC NC NC NC |
|||||
CCSD(T)// MP2FC/6-31G* | NC NC NC NC NC NC |