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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 | CH2CHCH2CN | 109751 | Allylcyanide | ![]() |
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b | C4H5N | 9000366 | 3H-pyrrole | ![]() |
|
c | C4H5N | 9000377 | 2H-pyrrole | ![]() |
|
d | C4H5N | 109977 | Pyrrole | 0.0 | ![]() |
e | C4H5N | 1190767 | (Z)-2-Butenenitrile | 25.8 | ![]() |
f | C4H5N | 627269 | (E)-2-Butenenitrile | 32.5 | ![]() |
g | C4H5N | 5500210 | Cyclopropanecarbonitrile | 74.5 | ![]() |
semi-empirical | AM1 | 0.0 d -241.0 e -243.1 f -183.6 g |
---|---|---|
PM3 | 44.0 b 43.4 c 0.0 d 54.8 e 51.9 f 104.7 g |
|
PM6 | 0.0 d |
|
MNDOd | 0.0 d 7.4 e 5.3 f 44.3 g |
|
composite | G1 | 0.0 d |
G2MP2 | 0.0 d |
|
G2 | 0.0 d |
|
G3 | 0.0 d 26.1 e 26.7 f 70.5 g |
|
G3B3 | -153.0 b -159.8 c 0.0 d 25.8 e 26.3 f 69.6 g |
|
G3MP2 | 0.0 d 27.5 e 28.5 f 73.9 g |
|
G4 | 0.0 d 29.4 e 30.1 f 71.2 g |
|
CBS-Q | 0.0 d -192.9 e -191.9 f -154.4 g |
|
Group additivity | gaw | 150.0 e |
molecular mechanics | MM3 | 0.0 d -323.3 e -324.8 f 91.0 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 d 29.4 e 28.5 f 30.9 g |
0.0 d -0.6 e -0.7 f 61.9 g |
0.0 d -0.6 e -0.7 f 61.9 g |
0.0 d 19.1 e 18.6 f 81.5 g |
41.6 b 34.9 c 0.0 d -10.1 e -10.9 f 30.9 g |
0.0 d -1.8 e -2.6 f 39.0 g |
0.0 d 7.2 e 6.4 f 49.7 g |
0.0 d -12.6 e -13.6 f 32.6 g |
0.0 d -4.0 e -4.8 f 40.7 g |
0.0 d -5.3 e -6.1 f 37.2 g |
0.0 d 2.3 e 1.5 f 47.1 g |
0.0 d -3.1 e -3.9 f 43.1 g |
0.0 d -0.0 e -0.9 f 45.5 g |
0.0 d 0.2 e -0.6 f 46.2 g |
0.0 d 5.6 e 4.8 f 50.0 g |
0.0 d 2.5 e 1.7 f 48.6 g |
0.0 d 0.2 e -0.6 f 46.2 g |
55.4 b 49.5 c 0.0 d 2.4 e 1.7 f 48.6 g |
density functional | LSDA | NC NC NC |
0.0 d 98.7 e 102.5 f 139.1 g |
0.0 d 98.7 e 102.5 f 139.1 g |
NC NC NC |
NC NC NC |
0.0 d 115.7 e 118.5 f 136.7 g |
0.0 d 120.9 e 123.5 f 141.4 g |
NC NC NC |
0.0 d 112.5 e 115.5 f 135.9 g |
0.0 d 121.6 e 124.5 f 142.1 g |
0.0 d 124.5 e 127.5 f 147.0 g |
0.0 d 118.8 e 121.7 f 141.7 g |
0.0 d 128.7 e 131.3 f 148.0 g |
NC NC NC |
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BLYP | 0.0 d 45.2 e 45.1 f 78.3 g |
0.0 d 8.8 e 9.3 f 78.4 g |
0.0 d 8.8 e 9.3 f 78.4 g |
0.0 d 23.6 e 23.3 f 93.2 g |
52.7 b 42.6 c 0.0 d 14.3 e 14.1 f 68.3 g |
0.0 d 21.4 e 21.3 f 75.4 g |
0.0 d 27.4 e 27.1 f 81.6 g |
0.0 d 10.2 e 9.9 f 67.6 g |
0.0 d 19.0 e 19.0 f 75.7 g |
0.0 d 24.2 e 24.2 f 78.5 g |
0.0 d 31.2 e 31.2 f 86.9 g |
0.0 d |
0.0 d 34.6 e 34.1 f 86.5 g |
||||||
B1B95 | 0.0 d 78.4 e 78.4 f 84.8 g |
0.0 d 45.1 e 47.3 f 89.8 g |
0.0 d 45.1 e 47.3 f 89.8 g |
0.0 d 62.1 e 62.9 f 105.7 g |
0.0 d 51.5 e 52.3 f 75.2 g |
0.0 d 57.8 e 58.6 f 82.5 g |
0.0 d 63.3 e 64.0 f 88.2 g |
0.0 d 75.3 e 76.1 f 103.4 g |
0.0 d 56.1 e 57.2 f 83.6 g |
0.0 d 61.5 e 62.3 f 86.0 g |
0.0 d 64.7 e 65.8 f 91.7 g |
0.0 d 63.2 e 64.0 f 89.3 g |
0.0 d 70.0 e 70.7 f 93.4 g |
0.0 d 64.9 e 65.9 f |
0.0 d 63.2 e 64.0 f 89.3 g |
||||
B3LYP | 0.0 d 60.4 e 60.3 f 82.2 g |
0.0 d 22.5 e 23.3 f 84.7 g |
0.0 d 22.5 e 23.3 f 84.7 g |
0.0 d 39.4 e 39.4 f 101.3 g |
0.0 d 26.9 e 27.0 f 71.7 g |
0.0 d 34.3 e 34.5 f 79.1 g |
e f g |
0.0 d 22.9 e 23.0 f 71.5 g |
0.0 d 31.9 e 32.1 f 79.8 g |
59.0 c 0.0 d 36.2 e 36.4 f 81.7 g |
0.0 d 38.3 e 38.4 f 85.5 g |
0.0 d 31.8 e 31.9 f 81.0 g |
0.0 d 42.4 e 42.6 f 89.4 g |
0.0 d 35.6 e 35.7 f 83.9 g |
e f g |
b c e f g |
0.0 d 35.6 e 35.7 f 83.9 g |
||
B3LYPultrafine | 0.0 d 26.9 e 27.0 f 71.7 g |
g |
g |
0.0 d 37.9 e 38.1 f 86.1 g |
|||||||||||||||
B3PW91 | 0.0 d 74.4 e 74.1 f 85.8 g |
0.0 d 44.4 e 45.5 f 92.6 g |
0.0 d 44.4 e 45.4 f 92.6 g |
0.0 d 60.2 e 60.4 f 108.3 g |
0.0 d 49.1 e 49.4 f 79.0 g |
0.0 d 56.6 e 56.9 f 86.5 g |
0.0 d 62.5 e 62.7 f 92.5 g |
0.0 d 46.1 e 46.4 f 79.6 g |
0.0 d 55.2 e 55.7 f 88.1 g |
0.0 d 58.9 e 59.2 f 89.5 g |
0.0 d 63.2 e 63.6 f 95.5 g |
0.0 d 59.3 e 59.6 f 92.4 g |
0.0 d 67.2 e 67.3 f 97.2 g |
0.0 d 59.3 e 59.6 f 92.4 g |
|||||
mPW1PW91 | 0.0 d 79.9 e 79.8 f 87.4 g |
0.0 d 50.6 e 52.1 f 95.6 g |
0.0 d 50.3 e 51.8 f 95.4 g |
0.0 d 65.9 e 66.4 f 111.1 g |
0.0 d 54.4 e 55.0 f 80.9 g |
0.0 d 62.0 e 62.7 f 88.6 g |
0.0 d 68.2 e 68.7 f 94.9 g |
0.0 d 51.4 e 51.9 f 81.6 g |
0.0 d 60.2 e 61.0 f 89.9 g |
0.0 d 63.8 e 64.3 f 91.0 g |
0.0 d 68.2 e 68.9 f 97.5 g |
e f g |
0.0 d 71.8 e 72.2 f 98.8 g |
0.0 d 64.3 e 64.9 f 94.3 g |
|||||
M06-2X | 90.4 b 86.7 c 0.0 d 44.4 e 44.3 f 86.8 g |
0.0 d 43.3 e 44.4 f 65.3 g |
|||||||||||||||||
PBEPBE | 0.0 d 73.4 e 73.6 f 90.7 g |
0.0 d 42.9 e 44.5 f 93.1 g |
e f g |
e f g |
0.0 d 48.9 e 49.5 f 82.2 g |
0.0 d 56.3 e 57.0 f 89.6 g |
0.0 d 61.7 e 62.3 f 94.9 g |
0.0 d 46.3 e 46.9 f 82.5 g |
0.0 d 55.4 e 56.2 f 91.1 g |
0.0 d 59.9 e 60.6 f 93.1 g |
0.0 d |
0.0 d 64.6 e 65.4 f 99.8 g |
0.0 d 59.9 e 60.6 f 95.5 g |
e f g |
0.0 d 59.9 e 60.6 f 95.5 g |
||||
PBEPBEultrafine | 0.0 d 48.9 e 49.6 f 82.2 g |
||||||||||||||||||
PBE1PBE | 0.0 d 58.5 e 59.2 f 82.4 g |
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HSEh1PBE | 0.0 d 51.1 e 52.8 f 96.0 g |
e f g |
0.0 d 68.9 e 69.6 f 94.9 g |
0.0 d 65.6 e 66.4 f 94.7 g |
|||||||||||||||
TPSSh | 56.6 b 46.5 c 0.0 d 39.9 e 40.2 f 69.8 g |
66.3 b 57.3 c 0.0 d 53.4 e 53.7 f 83.4 g |
65.5 b 56.4 c 0.0 d 48.7 e 49.1 f 79.4 g |
70.2 b 61.5 c 0.0 d 50.1 e 50.6 f 83.5 g |
|||||||||||||||
wB97X-D | 91.6 b 86.6 c 0.0 d 43.2 e 45.6 f 89.8 g |
60.0 b 52.7 c 0.0 d 45.6 e 47.2 f 74.8 g |
69.6 b 63.2 c 0.0 d 58.5 e 60.0 f 88.2 g |
71.8 b 65.4 c 0.0 d 50.0 e 51.8 f 83.0 g |
72.4 b 66.1 c 0.0 d 49.0 e 50.6 f 82.7 g |
69.6 b 63.2 c 0.0 d 58.5 e 60.0 f 88.2 g |
73.2 b 67.1 c 0.0 d 53.2 e 54.9 f 86.4 g |
73.4 b 67.2 c 0.0 d 54.4 e 56.2 f 87.5 g |
|||||||||||
B97D3 | 78.5 b 70.1 c 0.0 d 18.8 e 21.1 f 84.5 g |
55.4 b 45.0 c 0.0 d 24.5 e 26.2 f 71.1 g |
65.4 b 56.2 c 0.0 d 38.0 e 39.5 f 84.6 g |
67.7 b 58.6 c 0.0 d 31.2 e 33.0 f 80.2 g |
70.1 b 61.3 c 0.0 d 36.4 e 38.2 f 84.3 g |
68.5 b 59.5 c 0.0 d 30.0 e 31.7 f 81.1 g |
69.9 b 61.2 c 0.0 d 33.8 e 35.5 f 83.1 g |
70.3 b 61.6 c 0.0 d 35.8 e 37.5 f 84.8 g |
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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 | 0.0 d -74.0 e -74.3 f -38.6 g |
0.0 d -36.6 e -35.9 f 27.9 g |
0.0 d -36.6 e -35.9 f 27.9 g |
0.0 d -22.3 e -22.6 f 39.8 g |
62.3 b 52.9 c 0.0 d 21.5 e 22.1 f 50.7 g |
0.0 d 26.7 e 27.3 f 55.6 g |
66.5 b 57.8 c 0.0 d 24.5 e 25.7 f 54.2 g |
0.0 d 30.7 e 31.7 f 59.5 g |
0.0 d 42.4 e 44.4 f 69.0 g |
e f g |
0.0 d 32.5 e 202.5 f 65.3 g |
0.0 d 47.5 e 49.6 f 77.7 g |
0.0 d 51.5 e 54.2 f |
e f g |
||||
MP2=FULL | 0.0 d |
0.0 d 22.6 e 23.3 f 51.1 g |
0.0 d 27.8 e 28.5 f 55.9 g |
0.0 d 38.7 e 39.3 f 67.0 g |
0.0 d 26.3 e 27.5 f 54.8 g |
0.0 d 32.6 e 33.7 f 60.1 g |
0.0 d 51.5 e 53.2 f |
||||||||||||
MP3 | 0.0 d 23.6 e 23.6 f 56.8 g |
0.0 d |
|||||||||||||||||
MP3=FULL | 50.3 b 43.6 c 0.0 d 24.4 e 24.5 f 57.0 g |
e f g |
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B2PLYP | 0.0 d 20.0 e 20.3 f 60.6 g |
0.0 d |
NC NC NC |
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B2PLYP=FULL | 0.0 d |
0.0 d |
0.0 d |
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Configuration interaction | CID | 0.0 d 18.2 e 18.0 f 48.5 g |
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CISD | 0.0 d 16.4 e 16.2 f 47.5 g |
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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 | 0.0 d -29.7 e -29.3 f 40.9 g |
g |
g |
g |
||||||||||||||
Coupled Cluster | CCD | 0.0 d 10.6 e 10.6 f 44.9 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 d 38.8 e 36.5 f 90.7 g |
0.0 d 7.4 e 4.9 f 38.8 g |
0.0 d 32.5 e 32.0 f 90.0 g |
0.0 d -6.6 e -7.5 f 35.9 g |
0.0 d 33.1 e 32.7 f 95.7 g |
0.0 d 33.0 e 32.6 f 95.3 g |
55.0 b 49.2 c 0.0 d 1.0 e 0.2 f 47.1 g |
||
density functional | B1B95 | 0.0 d 92.1 e 90.9 f 118.8 g |
0.0 d 78.7 e 77.5 f 87.3 g |
|||||||
B3LYP | 0.0 d 59.0 e 57.2 f 108.8 g |
0.0 d 42.3 e 40.7 f 76.9 g |
0.0 d 53.9 e 54.0 f 111.9 g |
0.0 d 30.1 e 30.2 f 75.7 g |
0.0 d 58.2 e 58.4 f 117.6 g |
0.0 d 58.0 e 58.1 f 117.3 g |
72.6 b 65.4 c 0.0 d 37.4 e 37.6 f 85.4 g |
|||
PBEPBE | 74.8 b 67.2 c 0.0 d 61.4 e 62.2 f 96.6 g |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 d -8.5 e -10.9 f 42.2 g |
0.0 d 30.3 e 29.2 f 49.1 g |
e f g |
0.0 d 29.0 e 29.9 f 56.4 g |
0.0 d -12.5 e -11.6 f 48.5 g |
0.0 d -13.0 e -12.1 f 48.0 g |
81.1 b 72.8 c 0.0 d 49.3 e 51.6 f 78.6 g |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | e f g |
e f g |
0.0 d 53.3 e 173.3 f 164.7 g |
||
MP2FC// B3LYP/6-31G* | 0.0 d 35.9 e 37.1 f 68.1 g |
|||||
MP2FC// MP2FC/6-31G* | 0.0 d 55.3 e 84.3 g |
0.0 d 34.2 e 67.9 g |
0.0 d 49.9 e 52.2 f 80.8 g |
e f g |
0.0 d 49.9 e 52.2 f 80.8 g |
|
MP4// HF/6-31G* | 0.0 d 17.6 e 17.9 f 55.7 g |
|||||
MP4// MP2/6-31G* | 0.0 d 31.5 e 66.3 g |
|||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 d 18.5 e 18.6 f 57.6 g |
0.0 d 27.8 e |
0.0 d 27.8 e |
||
CCSD(T)// HF/6-31G* | e f g |
0.0 d 32.6 e |
0.0 d 32.6 e |
|||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 d 69.7 g |
0.0 d 69.7 g |
||||
CCSD// MP2FC/6-31G* | 0.0 d 35.5 e 71.1 g |
0.0 d |
0.0 d 30.8 e 31.9 f 68.7 g |
0.0 d 30.8 e 31.9 f 68.7 g |
||
CCSD(T)// MP2FC/6-31G* | e g |
0.0 d |
0.0 d 32.7 e 34.1 f 73.4 g |
0.0 d 32.7 e 34.1 f 73.4 g |