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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 | C5H8 | 311751 | Bicyclo[1.1.1]pentane | ![]() |
|
b | CH3CCCH2CH3 | 627214 | 2-Pentyne | ![]() |
|
c | C5H8 | 142290 | Cyclopentene | 0.0 | ![]() |
d | C5H8 | 78795 | 1,3-Butadiene, 2-methyl- | 41.8 | ![]() |
e | C5H8 | 2004708 | 1,3-Pentadiene, (E)- | 41.9 | ![]() |
f | C5H8 | 1574410 | 1,3-Pentadiene, (Z)- | 48.9 | ![]() |
g | C5H8 | 591935 | 1,4-Pentadiene | 71.8 | ![]() |
h | C5H8 | 1120565 | Cyclobutane, methylene- | 87.6 | ![]() |
i | C5H8 | 598254 | 1,2-Butadiene, 3-methyl- | 95.2 | ![]() |
j | C5H8 | 693867 | Ethenylcyclopropane | 97.3 | ![]() |
k | C5H8 | 591968 | 2,3-Pentadiene | 99.2 | ![]() |
l | C5H8 | 591957 | 1,2-Pentadiene | 106.8 | ![]() |
m | C5H8 | 627190 | 1-pentyne | 110.4 | ![]() |
n | C5H8 | 185944 | Bicyclo[2.1.0]pentane | 123.8 | ![]() |
o | C5H8 | 157404 | Spiropentane | 151.3 | ![]() |
semi-empirical | AM1 | 645.2 a 0.0 c 85.2 d 70.4 e 75.2 f 91.2 g 92.6 h 113.6 i 105.2 k 119.3 l 180.2 n 198.6 o |
---|---|---|
PM3 | 578.4 a 0.0 c 82.1 d 73.8 e 76.3 f 98.6 g 69.6 h 109.5 i 108.4 k 128.6 l 113.8 m 145.5 n 167.7 o |
|
PM6 | 245.6 a 70.1 d |
|
MNDOd | 0.0 c 100.4 d 80.1 e 104.2 g 46.9 h 110.6 i 98.3 k 123.0 l 127.7 n 142.3 o |
|
composite | G1 | 170.6 a 0.0 c 37.6 f 58.1 g 83.1 j 97.5 m 122.8 n |
G2MP2 | 162.6 a 0.0 c 38.8 f 59.6 g 81.4 j 98.2 m 117.6 n |
|
G2 | 163.5 a -237.3 b 0.0 c 38.7 f 59.4 g 81.5 j 97.7 m 117.9 n |
|
G3 | 167.4 a -238.7 b 0.0 c 29.7 d 31.5 e 37.9 f 59.3 g 80.8 h 77.4 i 82.9 j 84.1 k 90.5 l 97.5 m 121.1 n 144.8 o |
|
G3B3 | 165.0 a -217.3 b 0.0 c 30.4 d 32.0 e 38.3 f 59.1 g 81.2 h 79.0 i 82.9 j 85.9 k 92.0 l 97.4 m 120.5 n 144.4 o |
|
G3MP2 | 0.0 c 28.0 d 30.1 e 36.2 f 57.7 g 81.4 h 77.2 i 83.7 k 89.5 l 123.0 n 148.2 o |
|
G4 | NC NC 0.0 c 30.6 d 32.2 e -237.6 g 80.1 h 78.9 i 81.3 j 86.1 k 92.8 l 98.2 m 117.8 n 141.9 o |
|
CBS-Q | 489.9 a 86.6 b 0.0 c 38.9 d 38.2 e 366.7 f 69.8 g 83.6 h 88.5 i 410.2 j 93.8 k 73.2 l 412.1 m 117.9 n 147.5 o |
|
Group additivity | gaw | 0.0 c 40.1 e 68.0 h 149.0 o |
molecular mechanics | MM3 | 0.0 c 40.2 d 38.2 e 63.6 g 85.1 h -368.4 i -359.3 k -355.3 l 119.7 n 149.4 o |
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 c 173.0 e 173.0 f 198.6 g 99.9 h 205.2 i 170.9 j 206.1 k 219.6 l 163.4 m 112.1 n 176.3 o |
0.0 c 46.2 e 53.8 f 70.6 g 94.8 h 92.6 i 117.0 j 95.6 k 102.4 l 94.7 m 160.5 n 207.5 o |
0.0 c 50.5 d 46.2 e 53.8 f 70.6 g 94.8 h 92.6 i 117.0 j 95.6 k 102.4 l 94.7 m 160.5 n 207.5 o |
0.0 c 32.4 d 27.2 e 34.9 f 57.3 g 88.6 h 84.0 i 99.4 j 85.7 k 95.6 l 99.5 m 162.8 n 178.1 o |
0.0 c 46.8 d 41.7 e 49.7 f 70.2 g 86.7 h 95.7 i 93.1 j 97.2 k 106.9 l 107.4 m 130.6 n 152.4 o |
0.0 c 44.8 d 39.7 e 47.7 f 68.1 g 86.1 h 94.6 i 90.8 j 96.2 k 105.6 l 107.2 m 129.8 n 150.4 o |
0.0 c 37.4 d 33.0 e 40.8 f 58.2 g 84.7 h 91.1 i 86.3 j 92.8 k 101.7 l 102.6 m 152.7 o |
0.0 c 41.7 d 36.9 e 45.0 f 63.2 g 87.5 h 90.9 i 93.3 j 92.2 k 101.7 l 99.2 m 136.0 n 159.3 o |
0.0 c 37.8 d 33.2 e 41.2 f 59.6 g 86.3 h 88.7 i 88.5 j 90.3 k 99.4 l 97.3 m 134.2 n 155.6 o |
0.0 c 41.9 d 37.5 e 45.9 f 66.6 g 85.7 h 89.3 i 89.8 j 91.4 k 100.6 l 101.1 m 129.6 n 149.7 o |
0.0 c 32.6 d 28.6 e 36.5 f 54.6 g 85.3 h 84.9 i 87.1 k 96.0 l 134.1 n 153.0 o |
0.0 c 34.9 d 30.6 e 38.4 f 55.4 g 85.6 h 86.1 i 87.8 j 88.0 k 96.7 l 93.7 m 137.7 n 159.5 o |
0.0 c 39.8 d 34.6 e 42.8 f 62.5 g 87.4 h 92.4 i 90.9 j 94.0 k 103.1 l 106.4 m 133.7 n 157.0 o |
0.0 c 33.3 d 28.9 e 36.9 f 55.5 g 86.0 h 85.7 i 85.7 j 87.7 k 96.5 l 95.9 m 135.3 n 154.1 o |
0.0 c 39.1 d 35.2 e 82.3 f 60.5 g 87.1 h 93.9 i 91.0 j 96.4 k 103.9 l 105.8 m 135.2 n 159.4 o |
0.0 c 32.4 d 28.1 e 36.0 f 54.5 g 85.9 h 85.0 i 85.3 j 87.0 k 95.9 l 135.8 n 154.8 o |
0.0 c 33.3 d 28.9 e 76.0 f 55.5 g 86.0 h 85.7 i 87.7 k 96.5 l 135.3 n 154.1 o |
0.0 c 32.3 d 28.0 e 42.4 f 54.4 g 85.9 h 85.0 i 85.2 j 87.0 k 95.8 l 95.1 m 135.8 n 154.8 o |
density functional | LSDA | 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 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 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 NC NC |
||
BLYP | 0.0 c 109.8 e 109.8 f 145.7 g 84.7 h 148.7 i 143.1 j 148.9 k 163.7 l 166.7 m 118.8 n 176.8 o |
0.0 c 38.0 d 31.2 e 37.5 f 65.8 g 83.4 h 74.0 i 110.0 j 75.7 k 85.1 l 101.6 m 148.0 n 196.2 o |
0.0 c 38.0 d 31.2 e 37.5 f 65.8 g 83.4 h 74.0 i 110.0 j 75.7 k 85.1 l 101.6 m 148.0 n 196.2 o |
0.0 c 14.8 d 8.4 e 15.3 f 49.6 g 77.1 h 57.9 i 88.8 j 59.2 k 71.0 l 98.6 m 148.1 n 164.8 o |
0.0 c 24.5 d 18.6 e 34.1 f 59.4 g 75.3 h 63.6 i 83.3 j 65.0 k 77.1 l 105.8 m 124.7 n 143.3 o |
0.0 c 23.9 d 17.7 e 24.7 f 58.1 g 75.4 h 64.2 i 82.1 j 65.6 k 77.2 l 105.9 m 124.6 n 143.1 o |
0.0 c 18.0 d 11.6 e 18.5 f 48.9 g 73.2 h 59.8 i 76.4 j 60.9 k 72.4 l 98.5 m 126.3 n 141.4 o |
0.0 c 21.6 d 14.3 e 21.5 f 51.8 g 76.5 h 58.2 i 82.2 j 58.7 k 70.8 l 92.7 m 130.7 n 147.6 o |
0.0 c 18.3 d 11.3 e 18.2 f 48.4 g 75.5 h 57.5 i 77.9 j 58.2 k 69.8 l 91.9 m 128.9 n 144.3 o |
0.0 c 21.5 d 16.3 e 23.3 f 74.1 h 59.5 i 80.1 j 61.3 k 72.9 l 100.0 m 124.4 n 139.7 o |
NC NC NC |
0.0 c 62.0 d 24.1 f 55.6 g 76.3 h 106.0 i 82.6 j 107.0 k 117.6 l 106.4 m 125.8 n 147.7 o |
0.0 c 13.7 f 44.0 g 74.6 h 73.7 j 89.7 m 129.5 n |
0.0 c 21.2 d 15.6 e 51.7 g 75.2 h 66.4 i 68.5 k 78.5 l 125.8 n 142.9 o |
0.0 c 51.8 f 44.0 g 74.6 h 129.5 n |
||||
B1B95 | 0.0 c 143.4 d 136.5 e 141.9 f 176.2 g 88.0 h 178.7 i 146.3 j 179.2 k 193.8 l 184.1 m 94.7 n 154.5 o |
0.0 c 66.1 d 64.3 e 73.6 f 94.9 g 90.1 h 104.8 i 119.2 j 108.3 k 114.1 l 129.6 m 126.9 n 180.9 o |
0.0 c 66.1 d 64.3 e 73.6 f 94.9 g 90.1 h 104.8 i 119.2 j 108.3 k 114.1 l 129.6 m 126.9 n 180.9 o |
0.0 c 45.2 d 42.1 e 54.1 f 79.8 g 81.8 h 89.8 i 99.7 j 91.9 k 102.0 l 129.6 m 126.0 n 146.5 o |
0.0 c 57.4 d 54.7 e 61.0 f 91.5 g 80.3 h 98.1 i 87.5 j 100.2 k 110.4 l 132.4 m 97.6 n 120.4 o |
0.0 c 54.3 d 51.3 e 92.1 f 88.3 g 79.3 h 95.7 i 118.5 j 97.9 k 107.8 l 163.4 m 97.4 n 119.2 o |
0.0 c 49.5 d 46.8 e 57.1 f 81.0 g 77.7 h 92.8 i 83.7 j 94.9 k 104.5 l 129.5 m 99.1 n 118.7 o |
0.0 c 53.0 d 49.9 e 61.0 f 84.3 g 81.2 h 92.5 i 90.7 j 94.3 k 104.1 l 125.9 m 102.9 n 126.2 o |
0.0 c 49.1 d 46.3 e 57.2 f 80.6 g 79.8 h 90.8 i 85.9 j 93.0 k 102.3 l 124.7 m 101.0 n 122.3 o |
0.0 c 53.1 d 50.9 e 60.5 f 88.1 g 78.3 h 92.3 i 85.8 j 95.0 k 104.8 l 128.5 m 96.1 n 116.5 o |
NC NC NC |
0.0 c 53.7 d 50.5 e 59.7 f 86.2 g 80.0 h 98.3 i 88.0 j 100.1 k 109.5 l 134.8 m 98.7 n 123.9 o |
0.0 c 48.7 d 46.0 e 52.2 f 80.4 g 80.6 h 91.7 i 80.8 j 94.1 k 103.3 l 121.4 m 101.1 n 120.8 o |
0.0 c 53.2 d 85.0 g 80.1 h 99.8 i 84.1 j 110.9 l 131.8 m 99.0 n 122.4 o |
0.0 c 47.9 d 45.5 e 60.0 f 80.4 h 91.3 i 80.3 j 120.8 m 101.2 n |
0.0 c 48.7 d 46.0 e 60.5 f 80.4 g 80.6 h 91.7 i 94.1 k 103.3 l 101.1 n 120.8 o |
|||
B3LYP | 0.0 c 131.1 e 131.1 f 164.7 g 89.9 h 168.5 i 152.3 j 169.2 k 183.4 l 175.3 m 114.3 n 175.7 o |
0.0 c 50.9 e 50.8 f 76.6 g 88.5 h 87.4 i 115.2 j 89.9 k 98.2 l 110.0 m 147.0 n 196.6 o |
0.0 c 49.8 d 44.6 e 50.8 f 76.6 g 88.5 h 87.4 i 115.2 j 90.0 k 98.2 l 110.0 m 147.0 n 196.6 o |
0.0 c 28.1 d 22.8 e 29.6 f 61.4 g 81.9 h 73.0 i 94.9 j 74.8 k 85.8 l 108.6 m 147.1 n 165.2 o |
0.0 c 38.8 d 33.9 e 40.8 f 71.8 g 80.1 h 79.6 i 88.8 j 81.5 k 92.7 l 115.9 m 121.4 n 142.2 o |
0.0 c 37.8 d 32.7 e 39.6 f 70.3 g 80.0 h 79.8 i 87.4 j 81.7 k 92.5 l 115.9 m 121.1 n 141.6 o |
NC NC NC NC NC NC NC NC NC NC NC NC |
0.0 c 34.9 d 29.2 e 36.2 f 64.1 g 81.5 h 74.3 i 88.0 j 75.5 k 86.5 l 103.6 m 127.5 n 147.4 o |
0.0 c 31.2 d 25.9 e 32.7 f 60.5 g 80.3 h 73.1 i 83.4 j 74.6 k 85.1 l 102.6 m 125.8 n 143.8 o |
0.0 c 34.8 d 30.6 e 37.7 f 78.9 h 74.4 i 85.3 j 76.8 k 87.5 l 109.3 m 121.0 n 138.7 o |
0.0 c 26.2 d 21.3 e 79.2 h 69.6 i 71.5 k 82.0 l 125.3 n 140.3 o |
0.0 c 28.0 d 22.6 e 29.3 f 56.2 g 80.0 h 70.8 i 81.9 j 72.3 k 82.7 l 100.5 m 129.0 n 146.0 o |
0.0 c 36.9 d 31.3 e 38.2 f 67.4 g 81.1 h 82.6 i 87.9 j 84.1 k 94.1 l 116.3 m 123.0 n 146.6 o |
0.0 c 26.7 d 21.5 e 28.3 f 56.4 g 79.6 h 70.0 i 79.5 j 71.7 k 82.1 l 100.7 m 126.3 n 141.4 o |
0.0 c 33.7 d 29.5 e 74.7 f 63.4 g 80.1 h 81.1 i 84.1 j 83.9 k 92.9 l 113.9 m 123.7 n 143.6 o |
0.0 c 26.0 d 21.0 e 36.3 f 55.5 g 79.6 h 69.8 i 79.1 j 71.6 k 81.9 l 100.3 m 126.6 n 141.6 o |
0.0 c 26.7 d 21.5 e 28.3 f 56.4 g 79.6 h 70.0 i 71.7 k 82.1 l 126.3 n 141.4 o |
||
B3LYPultrafine | NC |
0.0 c 38.7 d 33.9 e 40.8 f 71.8 g 80.1 h 79.6 i 88.8 j 81.4 k 92.7 l 115.8 m 121.4 n 142.1 o |
NC |
NC NC NC NC NC |
NC |
NC |
NC |
0.0 c 26.7 d 21.4 e 28.3 f 56.4 g 70.0 i 79.5 j 82.1 l 126.3 n 141.3 o |
NC |
0.0 c 26.0 d 20.9 e 27.6 f 55.4 g 79.5 h 69.8 i 79.0 j 71.5 k 81.9 l 100.2 m 126.6 n 141.6 o |
|||||||||
B3PW91 | 0.0 c 151.2 d 143.0 e 143.0 f 177.2 g 90.6 h 179.8 i 153.9 j 180.1 k 195.2 l 187.9 m 104.2 n 166.1 o |
0.0 c 67.6 d 62.9 e 69.2 f 94.6 g 91.0 h 104.6 i 119.5 j 107.3 k 115.1 l 127.6 m 134.6 n 188.2 o |
0.0 c 67.6 d 62.9 e 69.2 f 94.6 g 91.0 h 104.6 i 119.5 j 107.3 k 115.1 l 127.6 m 134.6 n 188.2 o |
0.0 c 45.7 d 40.2 e 46.9 f 78.7 g 83.4 h 88.9 i 98.4 j 90.5 k 101.6 l 124.7 m 134.6 n 154.9 o |
0.0 c 56.5 d 51.3 e 58.2 f 89.3 g 81.2 h 95.4 i 91.3 j 97.0 k 108.4 l 131.9 m 107.4 n 129.9 o |
0.0 c 55.3 d 49.9 e 56.8 f 87.6 g 81.1 h 95.3 i 89.7 j 97.0 k 108.0 l 131.8 m 107.0 n 128.9 o |
0.0 c 50.6 d 45.5 e 52.2 f 80.6 g 79.7 h 92.8 i 85.5 j 94.3 k 105.0 l 127.2 m 108.6 n 128.5 o |
0.0 c 53.5 d 47.9 e 54.8 f 83.1 g 82.9 h 91.8 i 91.5 j 93.0 k 103.9 l 122.4 m 112.8 n 135.7 o |
0.0 c 49.6 d 44.4 e 51.1 f 79.5 g 81.6 h 90.2 i 86.8 j 91.8 k 102.2 l 121.2 m 111.0 n 131.9 o |
0.0 c 53.1 d 48.6 e 55.6 f 80.3 h 91.2 i 88.4 j 93.4 k 104.3 l 126.2 m 106.8 n 127.2 o |
NC NC NC |
0.0 c 54.8 d 48.9 e 55.7 f 85.4 g 82.1 h 97.8 i 90.8 j 99.2 k 109.7 l 133.0 m 108.8 n 134.1 o |
0.0 c 46.6 d 41.3 e 48.1 f 76.9 g 81.3 h 87.8 i 84.0 j 89.6 k 100.1 l 119.9 m 111.6 n 129.9 o |
0.0 c 52.5 d 48.2 e 82.8 g 81.6 h 97.3 i 99.9 k 109.2 l 109.5 n 132.2 o |
0.0 c 46.6 d 41.3 e 86.6 f 76.9 g 81.3 h 87.8 i 89.6 k 100.1 l 111.6 n 129.9 o |
||||
mPW1PW91 | 0.0 c 158.2 d 150.6 e 150.7 f 184.5 g 92.6 h 187.5 i 157.5 j 188.3 k 202.7 l 192.8 m 102.2 n 166.2 o |
0.0 c 73.0 d 69.5 e 70.8 f 95.6 g 93.1 h 111.3 i 117.7 j 114.6 k 121.4 l 128.2 m 133.1 n 188.7 o |
0.0 c 83.4 d 75.4 e 75.3 f 100.1 g 93.0 h 111.1 i 122.3 j 114.5 k 121.2 l 132.7 m 133.1 n 188.7 o |
0.0 c 51.0 d 46.3 e 52.8 f 84.0 g 85.3 h 95.2 i 101.1 j 97.4 k 107.8 l 129.8 m 133.4 n 155.4 o |
0.0 c 62.1 d 57.7 e 59.8 f 90.2 g 83.1 h 102.2 i 89.4 j 104.3 k 114.9 l 132.4 m 105.5 n 130.0 o |
0.0 c 60.6 d 56.3 e 58.3 f 88.5 g 82.9 h 101.9 i 87.7 j 104.2 k 114.4 l 132.4 m 105.1 n 128.9 o |
0.0 c 55.7 d 51.6 e 53.6 f 81.1 g 81.4 h 99.2 i 83.5 j 101.3 k 111.2 l 127.7 m 106.9 n 128.7 o |
0.0 c 58.9 d 54.2 e 56.5 f 84.2 g 84.7 h 98.4 i 89.7 j 100.2 k 110.3 l 123.3 m 111.0 n 135.9 o |
0.0 c 54.7 d 50.5 e 56.9 f 84.8 g 83.3 h 96.5 i 89.3 j 98.7 k 108.4 l 126.4 m 109.1 n 132.0 o |
0.0 c 58.4 d 54.7 e 61.5 f 82.2 h 97.7 i 90.9 j 100.4 k 110.5 l 131.3 m 104.8 n 127.1 o |
NC NC NC |
0.0 c 59.8 d 54.8 e 56.8 f 85.9 g 84.0 h 104.0 i 88.7 j 106.0 k 115.7 l 133.4 m 107.1 n 134.3 o |
0.0 c 47.2 d 42.9 e 49.5 f 77.8 g 83.1 h 89.7 i 82.2 j 92.0 k 101.9 l 120.6 m 109.7 n 125.7 o |
0.0 c 57.5 d 54.0 e 87.8 g 83.3 h 103.4 i 90.8 j 106.4 k 115.0 l 136.2 m 107.9 n 132.6 o |
NC |
0.0 c 47.2 d 42.9 e 54.0 f 77.8 g 83.1 h 89.7 i 92.0 k 101.9 l 109.7 n 125.7 o |
|||
M06-2X | NC NC NC |
NC NC |
0.0 c 64.4 d 65.2 e 75.0 f 91.1 g 94.1 h 106.9 i 114.0 j 108.8 k 111.7 l 119.3 m 133.5 n 180.5 o |
NC NC NC |
0.0 c 52.5 d 53.6 e 59.3 f 85.3 g 84.1 h 95.5 i 82.9 j 100.6 k 105.8 l 119.5 m 102.0 n 120.2 o |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
NC |
||||
PBEPBE | 0.0 c 139.5 d 130.0 e 130.0 f 168.0 g 88.0 h 169.6 i 147.7 j 170.3 k 185.0 l 189.6 m 103.7 n 164.4 o |
0.0 c 65.4 e 65.3 f 94.2 g 88.7 h 101.0 i 118.1 j 104.2 k 111.6 l 129.5 m 130.5 n 186.2 o |
0.0 c 64.3 d 59.8 e 65.4 f 94.2 g 88.8 h 101.0 i 118.1 j 104.2 k 111.6 l 129.5 m 130.5 n 186.1 o |
0.0 c 40.2 d 35.0 e 41.2 f 76.5 g 81.0 h 82.8 i 95.6 j 84.9 k 95.6 l 124.2 m 130.8 n 152.3 o |
0.0 c 50.4 d 45.6 e 52.0 f 86.8 g 78.6 h 88.7 i 88.6 j 91.0 k 102.1 l 131.7 m 104.8 n 127.4 o |
0.0 c 49.4 d 44.5 e 50.7 f 85.3 g 78.6 h 89.0 i 87.1 j 91.3 k 101.9 l 131.7 m 104.5 n 126.8 o |
0.0 c 44.6 d 39.7 e 46.0 f 77.5 g 76.8 h 85.7 i 82.3 j 87.7 k 98.1 l 125.6 m 106.0 n 125.4 o |
0.0 c 48.5 d 42.8 e 49.4 f 80.9 g 80.1 h 85.3 i 88.5 j 86.9 k 97.7 l 121.6 m 109.8 n 132.3 o |
0.0 c 44.6 d 39.5 e 45.7 f 77.3 g 78.8 h 84.0 i 84.0 j 85.9 k 96.2 l 120.7 m 108.0 n 128.7 o |
0.0 c 48.0 d 43.9 e 50.4 f 77.6 h 85.9 i 85.8 j 88.7 k 99.2 l 127.2 m 103.7 n 124.2 o |
NC NC NC |
0.0 c 49.6 d 43.9 e 50.2 f 83.2 g 79.4 h 92.3 i 87.9 j 94.2 k 104.1 l 132.8 m 105.6 n 131.4 o |
0.0 c 41.5 d 36.4 e 42.8 f 74.5 g 78.3 h 81.6 i 80.9 j 83.8 k 94.2 l 119.1 m 108.4 n 126.6 o |
0.0 c 47.0 d 42.8 e 96.6 f 79.9 g 78.2 h 91.1 i 84.2 j 94.1 k 103.2 l 130.5 m 105.8 n 127.8 o |
NC |
0.0 c 41.5 d 36.4 e 90.1 f 74.5 g 78.3 h 81.6 i 83.8 k 94.2 l 108.4 n 126.6 o |
|||
PBEPBEultrafine | NC |
0.0 c 50.4 d 45.6 e 52.0 f 86.8 g 78.6 h 88.7 i 88.5 j 91.0 k 102.1 l 104.9 n 127.4 o |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||||
PBE1PBE | NC NC |
NC NC |
NC NC |
NC NC |
0.0 c 64.9 d 61.0 e 67.5 f 98.2 g 83.7 h 105.2 i 94.4 j 107.8 k 117.9 l 102.6 n 127.8 o |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
||||
HSEh1PBE | NC NC NC |
0.0 c 72.1 d 69.1 e 81.9 f 100.6 g 93.7 h 110.8 i 121.7 j 114.6 k 121.0 l 133.2 m 132.3 n 187.4 o |
NC NC NC |
NC NC NC |
0.0 c 61.4 d 57.6 e 64.1 f 95.4 g 83.7 h 102.1 i 93.0 j 104.7 k 114.9 l 137.5 m 104.1 n 127.9 o |
NC NC NC |
0.0 c 55.0 d 51.3 e 86.0 g 81.9 h 99.0 i 86.8 j 101.5 k 111.1 l 105.4 n 126.4 o |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
0.0 c 50.4 d 46.8 e 61.9 f 82.2 g 83.1 h 93.8 i 85.0 j 96.5 k 105.9 l 125.0 m 107.9 n 127.5 o |
NC NC |
NC |
||||
TPSSh | NC |
NC |
NC |
0.0 c 50.3 d 45.6 e 60.4 f 84.1 g 78.7 h 91.3 i 85.7 j 92.9 k 103.9 l 129.0 m 103.0 n 124.6 o |
NC |
0.0 c 44.5 d 39.8 e 54.8 f 75.1 g 77.1 h 88.8 i 79.8 j 90.2 k 100.5 l 124.2 m 104.2 n 123.3 o |
NC |
0.0 c 47.2 d 43.1 e 58.0 f 81.6 g 77.5 h 87.1 i 88.9 k 99.8 l 123.2 m 102.2 n 121.8 o |
NC |
NC |
0.0 c 40.8 d 36.0 e 51.4 f 72.1 g 78.6 h 84.0 i 78.9 j 85.6 k 96.0 l 117.3 m 107.2 n 125.0 o |
NC |
NC |
||||||
wB97X-D | 0.0 c 68.4 d 68.0 e 77.8 f 93.6 g 89.9 h 108.0 i 119.8 j 113.3 k 117.2 l 123.5 m 134.3 n 189.0 o |
0.0 c 59.0 d 58.5 e 70.0 f 89.7 g 81.0 h 101.2 i 94.8 j 105.6 k 112.8 l 130.1 m 107.9 n 136.0 o |
0.0 c 52.6 d 52.3 e 64.0 f 80.4 g 79.5 h 97.9 i 89.1 j 102.4 k 108.9 l 124.8 m 109.6 n 135.3 o |
0.0 c 50.9 d 50.6 e 62.2 f 79.1 g 80.9 h 94.7 i 90.0 j 99.2 k 105.4 l 118.0 m 111.5 n 138.5 o |
0.0 c 49.1 d 48.5 e 60.0 f 76.0 g 80.9 h 92.9 i 88.9 j 97.2 k 103.6 l 116.2 m 114.4 n 140.2 o |
0.0 c 52.6 d 52.2 e 64.0 f 80.4 g 79.5 h 97.9 i 89.1 j 102.4 k 108.9 l 124.8 m 109.6 n 135.3 o |
0.0 c 47.7 d 47.2 e 59.5 f 76.1 g 80.5 h 92.3 i 86.9 j 96.8 k 103.2 l 116.6 m 111.7 n 136.3 o |
0.0 c 47.1 d 46.8 e 59.2 f 75.5 g 80.3 h 92.0 i 86.6 j 96.6 k 103.0 l 116.1 m 111.7 n 136.4 o |
|||||||||||
B97D3 | 0.0 c 43.8 d 41.9 e 54.9 f 74.5 g 88.6 h 86.0 i 114.9 j 90.6 k 95.9 l 114.1 m 147.4 n 199.9 o |
0.0 c 31.3 d 29.4 e 43.7 f 68.6 g 79.6 h 75.3 i 84.8 j 79.5 k 88.0 l 117.2 m 119.9 n 138.4 o |
0.0 c 25.4 d 23.5 e 38.0 f 59.4 g 78.0 h 72.6 i 78.8 j 76.4 k 84.5 l 111.7 m 121.4 n 137.0 o |
0.0 c 25.6 d 23.4 e 37.7 f 59.4 g 79.8 h 70.8 i 80.5 j 74.7 k 82.5 l 106.8 m 123.5 n 139.9 o |
0.0 c 21.0 d 19.2 e 33.8 f 54.7 g 78.5 h 66.9 i 75.4 j 71.3 k 79.2 l 103.8 m 122.5 n 135.6 o |
0.0 c 22.3 d 20.1 e 34.5 f 55.2 g 79.6 h 68.0 i 79.5 j 71.8 k 79.5 l 103.9 m 127.2 n 143.4 o |
0.0 c 21.3 d 19.0 e 33.7 f 55.3 g 78.7 h 67.0 i 76.4 j 70.9 k 78.9 l 103.9 m 123.7 n 136.7 o |
0.0 c 20.7 d 18.7 e 33.3 f 54.5 g 78.6 h 66.8 i 75.9 j 70.8 k 78.6 l 103.4 m 123.9 n 136.8 o |
|||||||||||
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 c 129.2 d 126.8 e 126.8 f 152.7 g 98.9 h 167.9 i 162.0 j 169.9 k 183.6 l 91.3 m 138.2 n 205.1 o |
0.0 c 54.6 e 54.6 f 71.3 g 94.7 h 89.0 i 119.5 j 97.2 k 103.0 l 73.5 m 159.5 n 206.5 o |
0.0 c 47.4 d 48.4 e 54.6 f 71.3 g 94.7 h 89.0 i 119.5 j 97.2 k 103.0 l 73.5 m 159.6 n 206.5 o |
0.0 c 29.7 d 30.5 e 37.2 f 59.4 g 89.0 h 78.5 i 100.9 j 86.2 k 95.5 l 76.4 m 158.6 n 174.7 o |
0.0 c 57.5 d 57.1 e 68.4 f 87.7 g 89.9 h 106.0 i 94.3 j 111.6 k 120.1 l 110.5 m 113.5 n 137.2 o |
0.0 c 57.4 d 57.6 e 64.3 f 87.7 g 90.6 h 107.2 i 94.1 j 113.0 k 121.0 l 112.2 m 113.4 n 137.4 o |
f j m |
0.0 c 58.3 d 58.8 e 69.8 f 86.1 g 90.9 h 105.9 i 95.8 j 111.2 k 118.8 l 106.4 m 115.5 n 142.6 o |
0.0 c 56.8 d 58.0 e 64.1 f 85.4 g 90.3 h 105.9 i 93.5 j 111.5 k 118.5 l 106.3 m 113.7 n 141.0 o |
0.0 c 58.6 d 60.9 e 67.1 f 92.5 g 88.5 h 105.6 i 94.5 j 119.1 l 109.5 m 107.2 n 137.0 o |
0.0 c 49.2 d 51.8 e 57.0 f 77.7 g 91.0 h 101.9 i 90.6 j 107.7 k 114.7 l 105.4 m 120.6 n 145.3 o |
0.0 c 55.4 d 56.1 e 62.4 f 85.5 g 90.7 h 108.8 i 96.5 j 114.4 k 121.3 l 113.0 m 115.1 n 146.5 o |
0.0 c 50.0 d 52.9 e 58.4 f 82.2 g 89.8 h 103.1 i 90.1 j 106.9 m 112.0 n |
NC NC NC NC NC NC |
0.0 c 49.3 d 52.9 e 65.4 f 89.7 h 102.2 i 90.4 j 106.5 m 112.7 n |
0.0 c 97.0 f 82.2 g 89.8 h 112.1 n |
||
MP2=FULL | NC NC NC |
0.0 c 54.9 f 71.6 g 94.8 h 119.5 j 73.8 m 159.4 n |
0.0 c 54.9 f 71.6 g 94.8 h 119.5 j 73.8 m 159.4 n |
0.0 c 37.4 f 59.7 g 89.0 h 100.9 j 76.5 m 158.3 n |
0.0 c 57.9 d 57.7 e 64.7 f 88.4 g 90.0 h 106.0 i 94.2 j 111.8 k 120.2 l 110.6 m 112.6 n 136.6 o |
0.0 c 57.7 d 58.2 e 64.9 f 88.5 g 90.7 h 107.1 i 94.0 j 113.1 k 121.1 l 112.2 m 112.4 n 136.6 o |
0.0 c 49.7 d 51.1 e 57.3 f 77.8 g 88.7 h 102.6 i 86.6 j 108.7 k 117.1 l 109.9 m 114.5 n 135.7 o |
0.0 c 59.2 d 59.7 e 66.2 f 87.2 g 91.0 h 106.4 i 95.6 j 111.9 k 107.2 m -156.8 n 141.1 o |
0.0 c 57.7 d 59.0 e 65.2 f 86.6 g 90.5 h 106.4 i 93.2 j 112.2 k 119.2 l 107.0 m 112.4 n 139.5 o |
NC NC NC |
NC NC NC |
0.0 c 62.6 f 85.9 g 90.7 h 96.2 j 113.0 m 114.6 n |
0.0 c 50.1 d 52.8 e 58.7 f 83.5 g 89.9 h 103.4 i 88.3 j 108.6 m 108.8 n |
NC NC |
NC |
0.0 c 58.7 f 83.5 g 89.9 h |
|||
MP3 | 0.0 c 55.4 d 54.1 e 61.1 f 82.5 g 89.4 h 104.3 i 95.6 j 108.3 k 115.7 l 122.0 m 119.5 n 144.1 o |
NC |
NC |
NC |
NC |
||||||||||||||
MP3=FULL | 0.0 c 55.7 d 54.6 e 65.5 f 83.2 g 89.5 h 104.2 i 95.5 j 108.4 k 115.7 l 122.0 m 118.7 n 143.6 o |
0.0 c 47.8 d 47.9 e 58.5 f 72.8 g 88.3 h 100.9 i 88.4 j 105.5 k 112.9 l 120.5 m 120.6 n 143.1 o |
NC |
NC |
NC |
||||||||||||||
MP4 | NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC |
NC |
NC |
NC |
||||||||||||
MP4=FULL | NC |
NC |
NC |
NC |
NC |
||||||||||||||
B2PLYP | NC |
NC |
NC |
NC |
0.0 c 45.4 d 42.4 e 55.9 f 77.0 g 89.9 i 92.3 j 93.2 k 144.1 o |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
0.0 c 34.2 d 32.2 e 64.5 g 84.2 h 82.0 i 84.5 j 85.5 k 94.2 l 123.8 n 144.9 o |
NC |
NC |
||||
B2PLYP=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
Configuration interaction | CID | 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 |
|||||||||||
CISD | 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 |
|||||||||||||
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 c 48.3 f 62.4 g 90.6 h 119.5 j 84.9 m 163.2 n |
0.0 c 48.3 f 62.4 g 90.6 h 119.5 j 84.9 m 163.2 n |
0.0 c 30.4 f 49.8 g 85.0 h 101.0 j 88.6 m 163.3 n |
0.0 c 88.8 d 87.5 e 55.9 f 75.9 g 87.0 h 94.7 j 113.8 m 122.8 n |
0.0 c 50.0 d 49.2 e 55.8 f 75.7 g 87.6 h 99.4 i 94.1 j 110.8 l 115.3 m 122.4 n 147.4 o |
0.0 c 43.4 d 43.2 e 49.6 f 66.7 g 85.8 h 95.5 i 87.8 j 112.3 m 123.9 n 146.3 o |
0.0 c 57.9 f 75.1 g 87.8 h 96.5 j 109.2 m 124.6 n |
0.0 c 50.5 d 50.4 e 56.8 f 98.3 i 94.0 j 108.6 m 150.0 o |
NC NC NC |
NC NC NC |
0.0 c 54.3 f 87.4 h 96.2 j 115.7 m 124.0 n |
NC NC |
NC NC |
|||||
QCISD(T) | NC NC NC |
NC NC |
NC NC |
NC |
|||||||||||||||
QCISD(T)=FULL | NC |
NC |
NC |
NC |
|||||||||||||||
Coupled Cluster | CCD | 0.0 c 51.2 f 65.2 g 120.2 j 87.2 m 161.6 n |
0.0 c 51.2 f 65.2 g 90.9 h 120.2 j 87.2 m 161.6 n |
0.0 c 33.7 f 53.1 g 85.3 h 101.6 j 91.1 m 161.2 n |
0.0 c 53.5 d 52.0 e 62.6 f 78.9 g 87.4 h 101.3 i 94.8 j 105.3 k 112.8 l 116.4 m 120.3 n 144.6 o |
0.0 c 59.3 f 79.2 g 88.2 h 94.6 j 118.4 m 119.9 n |
0.0 c 52.6 f 69.7 g 86.5 h 88.2 j 115.3 m 121.7 n |
0.0 c 60.1 f 77.4 g 88.2 h 96.1 j 111.3 m 122.3 n |
NC NC NC |
NC NC NC |
NC NC NC |
0.0 c 57.0 f 87.9 h 96.3 j 118.0 m 121.8 n |
NC |
NC NC |
|||||
CCSD | NC NC NC NC |
NC |
NC NC |
NC |
|||||||||||||||
CCSD=FULL | NC |
NC |
NC |
NC |
|||||||||||||||
CCSD(T) | NC NC |
NC NC |
NC NC |
NC |
|||||||||||||||
CCSD(T)=FULL | 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 | 0.0 c 44.3 d 39.5 e 47.0 f 69.8 g 88.8 h 114.8 i 103.9 j 113.7 k 125.1 l 133.6 m 151.9 n 183.9 o |
0.0 c 59.7 d 54.9 e 62.8 f 82.8 g 89.6 h 125.7 i 99.3 j 124.5 k 136.1 l 143.4 m 120.9 n 162.2 o |
0.0 c 38.7 d 35.4 e 42.7 f 63.2 g 85.2 h 93.9 i 104.0 j 95.6 k 105.2 l 101.5 m 158.3 n 184.3 o |
0.0 c 46.7 d 43.2 e 50.9 f 68.1 g 85.9 h 97.6 i 97.6 j 99.2 k 108.9 l 103.4 m 133.7 n 164.3 o |
0.0 c 33.0 d 30.2 e 37.0 f 58.7 g 84.3 h 89.3 i 103.8 j 91.9 k 101.4 l 99.0 m 163.4 n 183.6 o |
0.0 c 33.4 d 30.8 e 37.5 f 59.2 g 84.1 h 89.5 i 104.0 j 92.1 k 101.6 l 98.4 m 163.1 n 183.6 o |
0.0 c 32.5 d 28.2 e 42.4 f 54.6 g 85.9 h 85.0 i 85.3 j 87.0 k 95.8 l 95.3 m 135.9 n 154.4 o |
||
density functional | B1B95 | 0.0 c 61.8 d 58.0 e 64.2 f 96.9 g 80.7 h 120.0 i 119.3 k 130.9 l 107.1 n 142.5 o |
0.0 c 73.6 d 70.6 e 77.0 f 108.4 g 81.0 h 128.0 i 127.5 k 139.4 l 80.8 n 121.4 o |
|||||||
B3LYP | 0.0 c 38.9 d 34.2 e 40.9 f 72.7 g 80.0 h 99.9 i 96.9 j 99.6 k 111.3 l 135.1 m 132.5 n 168.1 o |
0.0 c 49.3 d 44.9 e 51.8 f 82.4 g 81.3 h 106.2 i 92.3 j 106.1 k 118.4 l 143.3 m 110.4 n 150.0 o |
0.0 c 32.9 d 29.4 e 35.9 f 64.9 g 78.3 h 81.9 i 98.5 j 83.4 k 94.1 l 112.2 m 142.2 n 171.7 o |
0.0 c 39.2 d 35.7 e 42.5 f 69.8 g 79.7 h 82.8 i 92.6 j 84.4 k 95.4 l 113.2 m 123.3 n 153.8 o |
0.0 c 28.1 d 26.3 e 32.0 f 63.2 g 75.0 h 78.4 i 96.7 j 81.9 k 92.8 l 109.7 m 142.5 n 166.1 o |
0.0 c 27.9 d 26.1 e 31.9 f 63.0 g 75.0 h 78.3 i 96.4 j 81.8 k 92.7 l 109.5 m 142.3 n 165.8 o |
0.0 c 26.8 d 21.7 e 37.0 f 56.3 g 79.8 h 70.3 i 79.5 j 72.1 k 82.5 l 101.3 m 126.4 n 141.4 o |
|||
PBEPBE | 0.0 c 41.2 d 36.5 e 52.1 f 74.3 g 78.4 h 81.7 i 80.6 j 84.0 k 94.2 l 119.5 m 108.3 n 126.3 o |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 c 36.9 d 39.7 e 46.4 f 69.8 g 85.8 h 101.1 i 98.8 j 109.4 k 116.7 l 99.5 m 145.9 n 174.4 o |
0.0 c 67.7 d 69.4 e 76.1 f 100.2 g 89.2 h 130.9 i 97.0 j 136.6 k 144.5 l 136.4 m 101.8 n 143.0 o |
0.0 c 31.3 d 35.9 e 42.0 f 61.7 g 85.5 h 86.1 i 97.9 j 94.5 k 102.0 l 81.9 m 149.7 n 175.4 o |
0.0 c 56.7 d 60.4 e 66.6 f 86.5 g 88.3 h 109.0 i 95.9 j 115.6 k 123.4 l 112.0 m 112.6 n 146.2 o |
0.0 c 27.9 d 32.3 e 37.6 f 57.6 g 87.4 h 80.9 i 100.0 j 88.7 k 95.7 l 71.3 m 157.8 n 179.9 o |
0.0 c 27.8 d 32.5 e 37.7 f 57.7 g 87.1 h 80.8 i 100.1 j 88.7 k 95.7 l 70.8 m 157.7 n 180.1 o |
0.0 c 50.3 d 53.3 e 65.9 f 82.4 g 89.6 h 103.2 i 89.7 j 109.9 k 115.7 l 107.8 m 111.7 n 140.5 o |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | NC |
0.0 c 57.0 d 57.7 e 71.0 f 2355.7 g 90.3 h 108.7 i 114.5 k 121.7 l 113.1 n 144.0 o |
0.0 c 51.1 d 53.4 e 531.6 g 89.7 h 101.8 i 626.2 k 114.7 l 111.0 n 138.9 o |
0.0 c 51.1 d 53.4 e 531.6 g 89.7 h 101.8 i 626.2 k 114.7 l 111.0 n 138.9 o |
|
MP2FC// B3LYP/6-31G* | 0.0 c 55.6 d 56.1 e 85.6 g 90.8 h 109.1 i 114.8 k 121.8 l 113.7 n 144.6 o |
|||||
MP2FC// MP2FC/6-31G* | NC |
0.0 c 47.4 d 51.6 e 78.3 g 89.0 h 106.0 i 114.4 k 119.0 l 116.9 n 149.3 o |
||||
MP4// HF/6-31G* | 0.0 c 51.5 d 51.0 e 77.8 g 87.2 h 102.7 i 107.2 k 113.8 l 121.6 n 152.7 o |
|||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 c 50.5 d 49.9 e 62.5 f 76.2 g 87.2 h 102.1 i 106.5 k 112.9 l 122.5 n 153.6 o |
0.0 c 121.0 n 148.8 o |
0.0 c 121.0 n 148.8 o |
||
CCSD(T)// HF/6-31G* | 0.0 c 48.1 d 48.2 e 61.2 f 75.8 g 87.3 h 100.4 i 105.4 k 111.8 l 123.4 n 155.5 o |
0.0 c 121.1 n 150.2 o |
0.0 c 121.1 n 150.2 o |
|||
CCSD(T)//B3LYP/6-31G(2df,p) | NC NC |
NC NC |