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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 | C6H10 | 110838 | cyclohexene | 0.0 | ![]() |
b | C6H10 | 693890 | Cyclopentene, 1-methyl- | 0.7 | ![]() |
c | C6H10 | 1120623 | Cyclopentene, 3-methyl- | 12.7 | ![]() |
d | C6H10 | 1759815 | Cyclopentene, 4-methyl- | 19.0 | ![]() |
e | C6H10 | 285585 | Bicyclo[3.1.0]hexane | 43.2 | ![]() |
f | C6H10 | 5194514 | 2,4-Hexadiene, (E,E)- | 48.7 | ![]() |
g | C6H10 | 5194503 | 2,4-Hexadiene, (E,Z)- | 52.4 | ![]() |
h | C6H10 | 6108618 | 2,4-Hexadiene, (Z,Z)- | 56.6 | ![]() |
i | C6H10 | 20237347 | 1,3-Hexadiene, (E)- | 58.7 | ![]() |
j | C6H10 | 14596920 | 1,3-Hexadiene, (Z)- | 62.9 | ![]() |
k | C6H10 | 7319008 | 1,4-Hexadiene, (E)- | 78.4 | ![]() |
l | C6H10 | 7318674 | 1,4-Hexadiene, (Z)- | 81.7 | ![]() |
m | C6H10 | 592427 | 1,5-Hexadiene | 89.7 | ![]() |
n | C6H10 | 928494 | 3-Hexyne | 109.7 | ![]() |
o | C6H10 | 917920 | 1-Butyne, 3,3-dimethyl- | 111.3 | ![]() |
p | C6H10 | 764352 | 2-Hexyne | 112.0 | ![]() |
q | C6H10 | 693027 | 1-Hexyne | 126.6 | ![]() |
semi-empirical | AM1 | 0.0 a 18.8 b 33.7 c 32.4 d 82.6 f 87.4 g 92.1 h 101.3 i 101.7 j 106.8 k 111.0 l 171.0 o 122.4 p 141.6 q |
---|---|---|
PM3 | 0.0 a -9.1 b 9.4 c 7.8 d 54.1 e 63.5 f 65.2 g 66.8 h 90.0 i 106.3 j 92.2 k 92.6 l 475.8 n 126.1 o 103.2 p 124.2 q |
|
PM6 | -28.6 b 63.8 j 97.6 n |
|
MNDOd | -43.4 b -15.9 c -13.4 d 35.7 f 41.1 g 46.6 h 62.9 i 78.4 j 60.4 k 69.2 l 59.7 n 147.3 o 61.4 p 110.6 q |
|
composite | G1 | 0.0 a -3.9 b 5.9 c 6.5 d 44.0 e 36.0 f 42.1 g 48.7 h 50.9 i 70.9 j 64.3 k 70.0 l 73.2 m 100.0 n 92.5 o 96.3 p 114.5 q |
G2MP2 | 0.0 a -3.4 b 5.9 c 6.2 d 40.2 e 37.5 f 43.5 g 50.1 h 51.7 i 71.8 j 66.0 k 71.5 l 74.8 m 101.5 n 93.2 o 97.8 p 114.8 q |
|
G2 | 0.0 a -3.6 b 5.7 c 6.1 d 40.3 e 36.8 f 42.9 g 49.7 h 51.5 i 71.7 j 65.5 k 71.2 l 74.5 m 101.0 n 92.8 o 97.3 p 114.3 q |
|
G3 | 0.0 a -3.3 b 6.6 c 7.2 d 41.8 e 36.3 f 42.3 g 48.7 h 50.9 i 70.9 j 65.5 k 71.1 l 75.1 m 100.0 n 93.3 o 96.3 p 114.5 q |
|
G3B3 | 0.0 a -2.8 b 7.1 c 7.5 d -345.0 e 37.0 f 43.0 g 49.2 h 51.5 i 71.2 j 65.4 k 71.6 l 74.9 m 98.2 n 92.9 o 97.1 p 113.8 q |
|
G3MP2 | 0.0 a -2.6 b 6.8 c 7.3 d 44.2 e 35.4 f 40.9 g 47.1 h 49.3 i 68.9 j 63.9 k 68.9 l 101.4 n 94.7 o 95.0 p 115.1 q |
|
G4 | 0.0 a -3.4 b 6.9 c 7.2 d -343.3 e 37.0 f 43.0 g 49.0 h 52.0 i 72.0 j 65.7 k 71.6 l 75.5 m 98.8 n 93.6 o 97.8 p 114.8 q |
|
CBS-Q | NC NC NC |
|
Group additivity | gaw | 7.5 c 6.3 d |
molecular mechanics | MM3 | -6.5 b 6.5 c 42.6 f 46.6 g 51.1 h 54.6 i 71.3 j 74.2 k 78.4 l 104.5 n 4331.9 o 103.2 p 137.9 q |
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 a -1.5 b 14.4 c 14.7 d 166.3 f 173.8 g 182.1 h 187.7 i 211.6 j 203.3 k 210.9 l 215.1 m 179.1 o 151.5 p 180.4 q |
0.0 a 5.1 b 13.5 c 14.6 d 55.5 f 62.7 g 70.9 h 69.6 i 94.0 j 83.2 k 90.3 l 89.1 m 91.6 n 98.0 o 91.1 p 114.2 q |
0.0 a 5.1 b 13.5 c 14.6 d 55.5 f 62.7 g 70.9 h 69.6 i 94.0 j 83.2 k 90.3 l 89.1 m 91.6 n 98.0 o 88.6 p 114.2 q |
0.0 a 0.8 b 14.6 c 15.1 d 32.8 f 40.1 g 48.3 h 50.4 i 73.6 j 66.2 k 73.6 l 75.3 m 114.2 o 91.3 p 118.4 q |
0.0 a 1.5 b 14.5 c 14.9 d 48.7 e 47.6 f 55.2 g 63.8 h 64.3 i 86.6 j 79.6 k 87.3 l 87.9 m 101.8 n 123.4 o 100.3 p 125.9 q |
0.0 a 1.2 b 14.0 c 14.3 d 45.3 f 53.0 g 61.5 h 61.9 i 84.2 j 77.0 k 84.6 l 85.4 m 101.9 n 122.6 o 100.3 p 125.3 q |
0.0 a 2.1 b 13.2 c 13.9 d 51.9 e 40.4 f 47.6 g 55.6 h 55.1 i 77.0 j 69.4 k 76.9 l 75.1 m 99.5 n 117.4 o 98.0 p 120.5 q |
0.0 a 1.9 b 13.8 c 14.2 d 43.6 f 51.3 g 59.8 h 58.8 i 81.0 j 73.6 k 81.3 l 80.5 m 93.6 n 114.2 o 92.3 p 117.1 q |
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 |
0.0 a 0.9 b 12.4 c 12.9 d 34.8 f 42.2 g 50.4 h 49.6 i 71.8 j 64.3 k 71.9 l 109.4 o 89.3 p 112.0 q |
0.0 a 2.1 b 12.9 c 13.6 d 55.8 e 37.8 f 45.1 g 53.1 h 52.3 i 74.5 j 66.3 k 73.9 l 71.9 m 90.7 n 108.2 o 89.3 p 111.2 q |
0.0 a 1.5 b 13.4 c 13.6 d 40.7 f 48.5 g 57.1 h 56.6 i 79.0 j 71.8 k 79.6 l 79.8 m 102.4 n 121.7 o 100.6 p 124.3 q |
0.0 a 0.7 b 12.5 c 13.1 d 71.2 m 91.3 n 111.0 o 89.7 p |
0.0 a 2.1 b 13.3 c 13.9 d 58.6 h 78.6 j 71.6 k 79.3 l 77.3 m 103.4 n 120.8 o 101.7 p 123.7 q |
0.0 a 0.7 b 12.5 c 13.1 d 33.8 f 41.2 g 49.3 h 48.7 i 63.7 k 71.3 l 70.0 m 90.7 n 110.4 o 89.1 p 111.8 q |
0.0 a 0.7 b 12.5 c 13.1 d 111.0 o 89.7 p |
NC NC NC NC NC NC NC NC |
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 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 a -2.9 b 12.6 c 12.8 d 102.0 f 107.6 g 113.5 h 124.1 i 142.6 j 147.7 k 153.2 l 160.2 m 179.9 o 152.7 p 182.2 q |
0.0 a 1.1 b 11.8 c 12.5 d 33.8 f 39.9 g 46.5 h 51.7 i 71.8 j 71.9 k 77.6 l 81.2 m 108.4 o 118.2 q |
0.0 a 81.2 m |
0.0 a -2.9 b 12.6 c 12.8 d 8.4 f 15.0 g 22.1 h 29.3 i 48.7 j 52.8 k 59.3 l 65.5 m 112.7 o 87.0 p 115.7 q |
0.0 a -3.9 b 12.2 c 12.4 d 52.8 e 17.9 f 24.6 g 31.9 h 38.9 i 57.6 j 62.1 k 68.5 l 75.0 m 119.5 o 91.7 p 122.5 q |
0.0 a -3.6 b 11.8 c 12.0 d 17.0 f 23.7 g 30.9 h 37.5 i 56.2 j 60.5 k 67.0 l 73.3 m 119.4 o 92.7 p 122.2 q |
0.0 a -3.5 b 10.0 c 10.7 d 11.1 f 17.7 g 24.5 h 30.3 i 49.1 j 52.1 k 58.8 l 62.6 m 110.5 o 86.8 p 113.4 q |
0.0 a 66.5 m |
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 |
0.0 a -1.5 b 12.1 c 12.4 d 17.7 f 24.5 g 31.6 h 37.0 i 55.9 j 59.5 k 65.9 l 71.2 m 121.9 o 96.4 p 122.8 q |
0.0 a -4.0 b 10.0 c 10.8 d 5.2 f 11.8 g 18.7 h 24.6 i 43.6 j 45.9 k 52.3 l 56.8 m 102.9 o 77.0 p 103.7 q |
0.0 a -2.3 b 11.4 c 12.3 d 17.3 f 23.7 g 30.5 h 34.5 i 53.2 j 56.2 k 62.7 l 116.9 o 95.6 p 119.1 q |
NC |
0.0 a -4.0 b 10.0 c 10.8 d 5.2 f 11.8 g 18.7 h 24.6 i 43.6 j 45.9 k 52.3 l 76.2 n 102.9 o 77.0 p 103.7 q |
|||
B1B95 | 0.0 a -4.6 b 11.5 c 11.4 d 132.9 f 137.9 g 143.4 h 155.2 i 174.8 j 175.8 k 181.2 l 188.2 m 197.9 o 169.5 p 200.4 q |
0.0 a 3.9 b 13.1 c 13.2 d 70.8 f 75.5 g 81.4 h 85.1 i 106.6 j 102.1 k 106.7 l 117.1 m 128.4 o 122.6 p 145.7 q |
0.0 a 3.9 b 13.1 c 13.2 d 70.8 f 75.5 g 81.4 h 85.1 i 106.6 j 102.1 k 106.7 l 117.1 m 128.4 o 122.6 p 145.7 q |
0.0 a -3.0 b 12.1 c 11.8 d 42.4 f 47.8 g 53.8 h 61.6 i 82.0 j 81.7 k 87.1 l 101.7 m 135.6 o 112.5 p 141.2 q |
0.0 a -4.0 b 11.2 c 11.0 d 54.1 f 59.7 g 65.8 h 73.1 i 92.7 j 92.7 k 97.9 l 106.6 m 143.2 o 118.4 p 148.3 q |
0.0 a -4.3 b 10.6 c 10.4 d 50.3 f 55.8 g 61.9 h 69.2 i 88.7 j 88.7 k 93.9 l 144.0 m 141.4 o 117.4 p 146.5 q |
0.0 a -3.7 b 9.5 c 9.6 d 46.6 f 52.0 g 58.4 h 64.1 i 83.6 j 82.7 k 88.2 l 98.5 m 135.1 o 114.0 p 140.6 q |
0.0 a -3.2 b 10.4 c 10.4 d 49.9 f 55.6 g 62.4 h 67.4 i 87.3 j 86.2 k 91.7 l 103.4 m 131.6 o 108.7 p 137.1 q |
0.0 a -4.1 b 9.2 c 9.3 d 45.6 f 50.9 g 57.4 h 63.1 i 82.9 j 81.4 k 86.7 l 98.6 m 128.9 o 109.0 p 135.1 q |
0.0 a -6.5 b 9.1 c 9.1 d 48.2 f 54.0 g 60.1 h 67.2 i 86.5 j 86.7 k 92.2 l 103.6 m 134.4 o 111.5 p 140.0 q |
NC |
0.0 a -3.8 b 10.2 c 9.9 d 49.6 f 54.9 g 61.6 h 67.8 i 86.9 j 86.6 k 92.1 l 103.0 m 125.7 n 143.6 o 119.8 p 147.1 q |
0.0 a -5.0 b 8.8 c 9.0 d 44.2 f 49.7 g 56.1 h 61.8 i 82.1 j 80.1 k 85.6 l 92.8 m 130.2 o 108.3 p 134.7 q |
0.0 a -3.7 b 10.0 c 10.3 d 52.3 f 57.5 g 63.9 h 68.2 i 86.5 k 88.7 l 98.9 m 121.7 p 146.5 q |
0.0 a 22.8 e 91.9 m 134.3 q |
0.0 a -5.0 b 8.8 c 9.0 d 44.2 f 49.7 g 56.1 h 61.8 i 82.1 j 80.1 k 85.6 l 111.5 n 130.2 o 108.3 p 134.7 q |
|||
B3LYP | 0.0 a -1.6 b 14.0 c 14.1 d 124.9 f 130.6 g 136.8 h 146.6 i 166.1 j 168.1 k 173.6 l 180.8 m 189.6 o 163.1 p 192.2 q |
0.0 a 3.4 b 13.6 c 14.2 d 50.4 f 56.4 g 63.0 h 67.0 i 87.9 j 85.2 k 90.8 l 94.5 m 116.4 o 128.9 q |
0.0 a 3.4 b 13.6 c 14.2 d 50.4 f 56.4 g 63.0 h 67.0 i 87.9 j 85.2 k 90.8 l 94.5 m 116.4 o 102.7 p 128.9 q |
0.0 a -1.1 b 14.1 c 14.3 d 25.1 f 31.5 g 38.6 h 45.0 i 65.2 j 66.4 k 72.8 l 79.0 m 123.4 o 99.2 p 127.3 q |
0.0 a -2.2 b 13.4 c 13.5 d 35.3 f 41.9 g 49.2 h 55.2 i 74.5 j 76.2 k 88.8 m 130.2 o 104.2 p 133.8 q |
0.0 a -1.8 b 13.2 c 13.3 d 34.2 f 40.8 g 48.0 h 53.7 i 73.1 j 74.5 k 80.9 l 87.1 m 130.2 o 105.2 p 133.7 q |
0.0 a -1.4 b 11.7 c 12.2 d 35.4 g 42.2 h 47.0 i 66.4 j 66.8 k 73.3 l 77.0 m 122.5 o 100.6 p 126.3 q |
0.0 a -0.8 b 13.0 c 13.5 d 31.6 f 38.3 g 45.5 h 50.0 i 69.6 j 69.7 k 76.1 l 80.7 m 118.1 o 93.2 p 121.1 q |
0.0 a -1.0 b 12.1 c 12.6 d 28.1 f 34.5 g 41.4 h 46.0 i 65.6 j 65.5 k 71.7 l 76.4 m 115.8 o 94.2 p 119.4 q |
0.0 a -3.0 b 12.5 c 12.9 d 31.7 f 38.4 g 45.7 h 51.1 i 70.2 j 71.9 k 78.3 l 84.7 m 121.8 o 99.0 p 126.7 q |
NC NC NC NC NC NC NC NC NC NC NC NC NC |
0.0 a -0.6 b 12.3 c 12.7 d 51.9 e 25.5 f 31.7 g 38.3 h 43.1 i 62.6 j 61.9 k 68.1 l 72.0 m 114.4 o 92.5 p 117.4 q |
0.0 a -0.1 b 13.3 c 13.4 d 34.0 f 40.7 g 47.7 h 52.4 i 71.9 j 72.8 k 79.1 l 84.5 m 132.1 o 108.2 p 134.1 q |
0.0 a -2.0 b 11.7 c 12.3 d 22.6 f 29.1 g 35.9 h 40.8 i 60.4 j 60.4 k 66.6 l 71.2 m 114.5 o 90.7 p 116.6 q |
0.0 a -0.8 b 12.7 c 13.3 d 33.2 f 39.7 g 46.5 h 49.6 i 68.9 j 69.5 k 76.0 l 79.4 m 127.4 o 107.5 p 131.1 q |
0.0 a -1.7 b 11.8 c 12.4 d 22.8 f 29.0 g 35.6 h 40.6 i 60.0 j 60.0 k 66.1 l 70.4 m 114.1 o 91.0 p 116.4 q |
0.0 a -2.0 b 11.7 c 12.3 d 22.6 f 29.1 g 35.9 h 40.8 i 60.4 j 60.4 k 66.6 l 114.5 o 90.7 p 116.6 q |
||
B3LYPultrafine | 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 |
0.0 a 71.4 m 93.3 n 90.9 p |
NC NC |
0.0 a -1.8 b 11.7 c 12.2 d 50.6 e 22.7 f 28.9 g 35.5 h 40.4 i 59.9 j 59.9 k 66.1 l 70.3 m 93.4 n 114.1 o 90.9 p 116.3 q |
|||||||||
B3PW91 | 0.0 a -3.2 b 13.3 c 13.3 d 134.6 f 140.7 g 147.3 h 157.4 i 177.9 j 179.0 k 185.0 l 192.3 m 202.3 o 173.0 p 204.0 q |
0.0 a 3.8 b 13.9 c 14.4 d 69.0 f 75.0 g 81.5 h 85.4 i 107.1 j 103.1 k 108.6 l 113.1 m 132.9 o 120.4 p 147.2 q |
0.0 a 3.8 b 13.9 c 14.4 d 69.0 f 75.0 g 81.5 h 85.4 i 107.1 j 103.1 k 108.6 l 113.1 m 132.9 o 120.4 p 147.2 q |
0.0 a -1.8 b 13.9 c 13.9 d 41.5 f 47.9 g 54.8 h 61.8 i 82.5 j 82.6 k 88.7 l 96.0 m 139.3 o 113.7 p 143.1 q |
0.0 a -3.0 b 12.9 c 13.0 d 51.5 f 58.1 g 65.2 h 71.7 i 91.6 j 92.3 k 105.7 m 145.9 o 118.4 p 149.2 q |
0.0 a -2.8 b 12.6 c 12.6 d 50.1 f 56.6 g 63.6 h 70.0 i 89.8 j 90.3 k 96.4 l 103.9 m 145.5 o 119.3 p 149.0 q |
0.0 a -2.2 b 11.6 c 11.9 d 46.7 f 52.9 g 59.5 h 65.1 i 84.8 j 84.5 k 90.5 l 96.0 m 139.9 o 116.4 p 143.6 q |
0.0 a -1.4 b 12.8 c 13.0 d 49.5 f 56.1 g 63.1 h 68.2 i 88.0 j 87.5 k 93.6 l 99.6 m 136.2 o 110.5 p |
0.0 a -2.0 b 11.8 c 12.0 d 45.5 f 51.7 g 58.4 h 64.0 i 83.7 j 82.9 k 88.7 l 95.2 m 133.7 o 111.1 p 137.9 q |
NC NC NC NC NC NC NC NC NC NC NC NC NC NC |
NC |
0.0 a -1.9 b 12.4 c 12.4 d 49.6 f 56.1 g 62.9 h 68.9 i 88.6 j 88.5 k 94.5 l 101.6 m 147.7 o 122.1 p 149.9 q |
0.0 a -3.5 b 11.2 c 11.5 d 40.8 f 47.1 g 53.8 h 59.7 i 79.6 j 78.8 k 84.7 l 91.1 m 133.0 o 107.5 p 135.1 q |
0.0 a -1.9 b 12.5 c 12.9 d 50.5 f 56.7 g 63.2 h 67.7 i 87.2 j 87.0 k 93.1 l 144.9 o 122.5 p 148.2 q |
0.0 a -3.5 b 11.2 c 11.5 d 40.7 f 47.1 g 53.8 h 59.7 i 79.6 j 78.8 k 84.7 l 107.7 n 133.0 o 107.5 p 135.1 q |
||||
mPW1PW91 | 0.0 a -2.3 b 13.9 c 13.9 d 143.6 f 149.5 g 155.9 h 165.9 i 186.3 j 187.2 k 192.9 l 200.6 m 207.2 o 179.4 p 209.8 q |
0.0 a 5.2 b 14.7 c 15.1 d 77.4 f 83.1 g 89.4 h 92.9 i 114.4 j 110.1 k 115.2 l 114.7 m 137.5 o 128.0 p 153.8 q |
0.0 a -0.2 b 9.4 c 9.8 d 72.0 f 77.6 g 83.9 h 87.4 i 109.0 j 104.5 k 109.7 l 114.7 m 132.1 o 148.3 q |
0.0 a -6.1 b 9.2 c 9.2 d 43.7 f 49.8 g 56.6 h 63.3 i 83.8 j 83.6 k 89.5 l 97.0 m 138.8 o 115.1 p 143.8 q |
0.0 a -1.8 b 13.6 c 13.6 d 59.4 f 65.7 g 72.7 h 78.8 i 98.5 j 99.0 k 105.0 l 106.8 m 150.8 o 125.5 p 155.4 q |
0.0 a -1.8 b 13.2 c 13.1 d 57.8 f 64.1 g 70.8 h 77.0 i 96.6 j 96.8 k 102.7 l 104.9 m 150.3 o 126.3 p 155.0 q |
0.0 a -1.2 b 12.1 c 12.4 d 54.1 f 60.1 g 66.6 h 71.8 i 91.3 j 90.7 k 96.6 l 96.7 m 144.4 o 123.4 p 149.7 q |
0.0 a -0.6 b 13.3 c 13.4 d 57.1 f 63.4 g 70.3 h 75.1 i 94.8 j 94.0 k 99.9 l 100.8 m 141.1 o 117.5 p 145.9 q |
0.0 a -1.3 b 12.2 c 12.4 d 52.7 f 58.7 g 65.2 h 70.5 i 90.2 j 89.2 k 94.7 l 101.4 m 138.3 o 143.9 q |
NC NC NC NC NC NC NC NC NC NC NC NC NC NC |
NC |
0.0 a -1.1 b 12.9 c 12.8 d 56.8 f 63.0 g 69.6 h 75.4 i 94.9 j 94.6 k 100.3 l 102.2 m 152.2 o 128.8 p 155.8 q |
0.0 a -7.8 b 6.5 c 6.8 d 42.8 f 48.9 g 55.5 h 61.0 i 80.9 j 79.9 k 85.6 l 92.1 m 132.5 o 109.0 p 135.9 q |
NC NC NC NC NC NC NC NC NC NC NC NC NC NC |
NC |
0.0 a -7.8 b 6.5 c 6.8 d 42.8 f 48.9 g 55.5 h 61.0 i 80.9 j 79.9 k 85.6 l 132.5 o 109.0 p 135.9 q |
|||
M06-2X | NC |
NC NC |
0.0 a 10.5 b 17.2 c 18.0 d 44.4 e 82.0 f 85.5 g 92.1 h 92.0 i 111.1 j 105.9 k 107.7 l 116.1 m 128.6 n 118.3 o 143.2 q |
NC |
0.0 a 15.8 c 15.6 d 62.3 f 67.5 g 73.2 h 77.0 i 96.0 j 94.2 k 98.6 l 106.8 m 128.2 o 141.0 q |
NC |
NC |
NC |
NC |
NC |
NC |
NC NC |
NC NC |
NC NC |
NC |
||||
PBEPBE | 0.0 a -2.7 b 13.5 c 13.3 d 122.8 f 128.0 g 133.5 h 145.3 i 163.9 j 169.8 k 174.6 l 183.7 m 203.2 o 175.5 p 206.3 q |
NC NC NC NC NC NC NC NC NC NC NC NC NC NC |
0.0 a 3.5 b 13.7 c 13.9 d 65.6 f 70.7 g 76.5 h 82.1 i 102.1 j 101.8 k 106.6 l 112.8 m 134.4 o 125.3 p 149.2 q |
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 |
0.0 a -2.7 b 11.1 c 11.3 d 39.7 f 45.5 g 51.6 h 58.6 i 77.1 j 79.7 k 85.1 l 92.8 m 131.6 o 110.4 p 137.2 q |
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 |
|||
PBEPBEultrafine | NC NC |
0.0 a -3.5 b 12.6 c 12.5 d 45.3 f 51.3 g 58.0 h 66.0 i 84.3 j 89.0 k 94.6 l 103.5 m 121.3 n 144.6 o 118.2 p 149.2 q |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||||||
PBE1PBE | NC |
NC NC |
NC NC |
NC |
0.0 a -1.3 b 14.0 c 13.9 d 24.5 e 63.4 f 69.5 g 76.2 h 82.5 i 101.9 j 102.7 k 108.6 l 116.3 m 153.8 o 129.7 p 159.3 q |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
HSEh1PBE | NC |
0.0 a 6.0 b 15.6 c 15.9 d 41.9 e 78.2 f 83.4 g 89.6 h 93.4 i 114.6 j 111.1 k 116.0 l 121.7 m 134.7 n 138.3 o 131.9 p 155.3 q |
NC |
NC |
0.0 a -0.9 b 14.5 c 14.4 d 60.4 f 66.5 g 73.3 h 79.7 i 99.0 j 100.3 k 106.0 l 114.0 m 151.5 o 127.4 p 157.1 q |
NC |
0.0 a -0.2 b 12.9 c 13.1 d 28.1 e 55.0 f 60.8 g 67.0 h 72.5 i 91.8 j 91.8 k 97.4 l 103.5 m 144.9 o 125.0 p 151.0 q |
NC |
NC |
NC |
NC |
NC |
0.0 a -1.6 b 12.4 c 12.7 d 30.0 e 48.7 f 54.6 g 61.0 h 66.6 i 86.1 j 85.9 k 91.3 l 98.4 m 119.1 n 137.7 o 115.8 p 142.3 q |
NC |
NC |
||||
TPSSh | NC |
NC |
NC |
0.0 a -3.9 b 11.2 c 11.4 d 27.8 e 44.8 f 50.8 g 57.5 h 63.9 i 82.8 j 86.0 k 91.7 l 98.7 m 140.0 o 114.3 p 144.4 q |
NC |
0.0 a -3.0 b 9.9 c 10.4 d 29.1 e 39.9 f 45.7 g 51.7 h 57.2 i 76.1 j 78.1 k 83.7 l 88.7 m 134.1 o 112.2 p 138.7 q |
NC |
0.0 a -5.6 b 9.7 c 10.1 d 27.0 e 40.9 f 46.9 g 53.6 h 59.8 i 78.4 j 81.6 k 87.2 l 132.2 o 137.3 q |
NC |
NC |
0.0 a -4.6 b 9.2 c 9.8 d 30.9 e 34.1 f 39.9 g 46.0 h 52.0 i 71.1 j 72.7 k 78.1 l 84.3 m 127.5 o 103.3 p 130.4 q |
NC |
NC |
||||||
wB97X-D | 0.0 a 6.7 b 14.5 c 14.6 d 44.6 e 79.3 f 84.3 g 90.1 h 91.5 i 105.5 k 108.7 l 114.4 m 129.9 n 126.5 o 145.4 q |
0.0 a 1.2 b 14.0 c 13.6 d 31.3 e 65.1 f 70.8 g 76.8 h 81.2 i 98.0 k 102.7 l 109.1 m 130.1 n 141.4 o 150.3 q |
0.0 a 2.0 b 12.6 c 12.5 d 33.2 e 59.5 f 70.5 h 74.2 i 89.9 k 94.3 l 98.8 m 127.5 n 134.5 o 144.3 q |
0.0 a 1.6 b 12.5 c 12.3 d 35.0 e 57.6 f 62.6 g 68.3 h 71.9 i 87.6 k 91.1 l 97.4 m 120.7 n 127.0 o 137.3 q |
0.0 a 1.9 b 12.5 c 12.5 d 36.5 e 55.6 f 60.4 g 66.0 h 69.9 i 84.8 k 88.9 l 94.0 m 118.8 n 126.1 o 135.3 q |
0.0 a 2.0 b 12.6 c 12.5 d 33.2 e 59.5 f 70.5 h 74.2 i 89.9 k 94.3 l 98.8 m 127.5 n 134.5 o 144.3 q |
0.0 a 0.1 b 11.5 c 11.6 d 34.7 e 52.2 f 63.0 h 67.2 i 83.2 k 86.9 l 92.9 m 117.4 n 125.9 o 134.3 q |
0.0 a 0.2 b 11.5 c 11.6 d 35.1 e 52.2 f 62.7 h 66.9 i 82.8 k 86.5 l 92.3 m 117.4 n 125.4 o 133.9 q |
|||||||||||
B97D3 | 0.0 a 6.1 b 14.9 c 15.4 d 62.7 e 52.2 f 56.7 g 62.4 h 66.2 i 85.1 j 85.8 k 89.2 l 95.8 m 117.2 o 136.8 q |
0.0 a 0.0 b 14.6 c 14.6 d 46.3 e 34.7 f 40.2 g 45.9 h 52.5 i 69.9 j 75.3 k 80.0 l 88.8 m 128.2 o 138.5 q |
0.0 a 0.8 b 13.0 c 13.3 d 47.8 e 29.5 f 34.7 g 40.0 h 45.5 i 62.9 j 67.0 k 71.6 l 78.3 m 121.1 o 131.8 q |
0.0 a 0.8 b 13.2 c 13.4 d 49.1 e 29.0 f 34.1 g 39.6 h 45.2 i 62.6 j 66.3 k 70.3 l 78.4 m 116.4 o 127.0 q |
0.0 a 0.2 b 12.6 c 13.0 d 48.8 e 24.6 f 29.7 g 34.7 h 40.7 i 58.2 j 61.4 k 65.5 l 72.9 m 113.0 o 123.4 q |
0.0 a 1.1 b 13.2 c 13.5 d 52.0 e 26.1 f 31.1 g 36.1 h 41.9 i 59.4 j 62.5 k 66.8 l 73.9 m 114.3 o 123.9 q |
0.0 a -0.1 b 13.0 c 13.3 d 49.7 e 23.8 f 29.0 g 34.4 h 40.2 i 57.7 j 61.4 k 65.7 l 73.5 m 114.3 o 123.2 q |
0.0 a 0.0 b 12.8 c 13.2 d 50.0 e 23.9 f 28.8 g 34.2 h 39.9 i 57.2 j 60.9 k 65.1 l 72.6 m 113.6 o 122.8 q |
|||||||||||
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 a -5.0 b 8.9 c 9.3 d 118.4 f 124.6 g 131.4 h 138.9 i 159.8 j 154.9 k 161.2 l 166.1 m 83.2 n 96.2 o 81.6 p 105.1 q |
0.0 a 0.6 b 8.6 c 9.4 d 57.0 f 62.9 g 69.7 h 70.1 i 91.3 j 82.0 k 87.3 l 88.7 m 63.1 o 77.9 p 92.3 q |
0.0 a 0.6 b 8.6 c 9.4 d 57.0 f 62.9 g 69.7 h 70.1 i 91.3 j 82.0 k 87.3 l 88.7 m 63.1 o 77.9 p 92.3 q |
0.0 a -4.5 b 8.4 c 8.8 d 34.8 f 41.2 g 48.5 h 51.5 i 71.9 j 66.0 k 72.4 l 75.9 m 80.0 n 73.6 o 78.2 p 94.2 q |
0.0 a -2.4 b 8.9 c 9.2 d 27.2 e 61.1 f 67.6 g 75.1 h 77.9 i 98.5 j 94.4 k 100.7 l 105.2 m 110.9 n 107.4 o 109.2 p 128.7 q |
0.0 a -1.5 b 9.2 c 9.5 d 62.4 f 68.7 g 76.0 h 78.3 i 98.5 j 95.2 k 101.2 l 105.5 m 112.8 n 109.6 o 111.2 p 130.7 q |
f g h i j k l m q |
0.0 a -1.3 b 7.7 c 8.3 d 28.8 e 64.0 f 70.0 g 76.9 h 78.7 i 98.9 j 94.0 k 99.1 l 103.0 m 106.9 n 100.2 o 105.1 p 124.1 q |
0.0 a -1.0 b 7.7 c 8.2 d 63.2 f 68.9 g 75.4 h 77.3 i 97.1 j 93.2 k 98.2 l 102.1 m 108.5 n 100.2 o 107.2 p 123.9 q |
NC NC NC NC NC NC NC NC NC NC NC NC NC NC NC |
0.0 a -0.5 b 7.0 c 7.6 d 32.6 e 58.3 f 63.0 g 71.5 i 86.1 k 90.3 l 94.1 m 108.7 n 97.2 o 107.6 p 123.2 q |
0.0 a -0.5 b 9.1 c 9.5 d 61.8 f 67.6 g 74.3 h 76.4 i 95.9 j 93.5 k 99.0 l 103.4 m 114.7 n 110.3 o 112.7 p 131.3 q |
0.0 a 8.5 c 9.5 d 28.5 e 58.2 f 71.8 i 90.9 j 89.0 k 93.0 l 99.1 m 108.6 n 124.7 q |
0.0 a 98.5 m 117.4 n |
0.0 a 29.6 e 98.5 m 109.5 n 124.5 q |
0.0 a | ||
MP2=FULL | NC NC |
0.0 a 89.1 m 79.1 n |
0.0 a 89.1 m 79.0 n |
0.0 a 76.3 m 80.1 n |
0.0 a -2.3 b 8.9 c 9.2 d 62.0 f 68.5 g 76.1 h 78.8 i 99.5 j 95.4 k 101.7 l 106.3 m 111.0 n 106.9 o 109.2 p 129.2 q |
0.0 a 106.6 m 112.8 n |
0.0 a 95.0 m |
0.0 a -1.3 b 7.9 c 8.4 d 65.2 f 71.2 g 78.1 h 80.0 i 100.2 j 95.3 k 100.3 l 104.5 m 107.6 n 100.7 o 105.8 p 125.2 q |
0.0 a -1.0 b 7.8 c 8.3 d 64.5 f 70.1 g 76.7 h 78.6 i 98.4 j 94.6 k 99.5 l 103.7 m 109.3 n 100.6 o 108.0 p 125.0 q |
NC NC |
NC |
0.0 a 104.1 m 114.5 n |
0.0 a 24.8 e 101.8 m 110.9 n 127.7 q |
NC NC |
NC NC |
||||
MP3 | NC NC NC NC NC NC NC NC NC NC NC NC NC NC NC |
m |
NC |
NC |
|||||||||||||||
MP3=FULL | NC |
NC |
0.0 a 0.8 b 11.7 c 11.3 d 35.3 e 61.0 f 67.7 g 75.3 h 76.4 i 97.2 j 91.2 k 97.9 l 101.3 m 125.7 n 127.1 o 122.9 p 140.9 q |
NC |
0.0 a 1.6 b 10.6 c 10.8 d 38.1 e 56.2 f 62.4 g 69.3 h 69.7 i 89.6 j 83.3 k 89.6 l 90.3 m 122.4 o 123.4 p 139.0 q |
NC |
NC |
NC |
NC NC |
NC |
|||||||||
MP4 | NC |
NC |
NC |
||||||||||||||||
MP4=FULL | NC |
NC |
NC |
NC |
|||||||||||||||
B2PLYP | NC |
NC |
NC |
NC |
0.0 a -1.3 b 12.2 c 12.5 d 41.0 e 45.8 f 52.3 g 59.5 h 64.0 i 83.8 j 83.2 k 89.7 l 94.7 m 120.9 o 105.9 p 131.0 q |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
0.0 a -0.9 b 10.9 c 11.6 d 35.8 f 41.6 g 48.0 h 51.9 i 71.3 j 70.6 k 76.2 l 80.5 m 109.1 o 96.1 p 118.3 q |
NC |
NC |
||||
B2PLYP=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
Configuration interaction | CID | 0.0 a 93.7 m |
0.0 a 93.7 m |
0.0 a 80.9 m |
0.0 a 103.5 m 119.2 n |
m n |
|||||||||||||
CISD | 0.0 a 92.9 m |
0.0 a 92.9 m |
0.0 a 80.0 m |
0.0 a 102.8 m 118.7 n |
m |
||||||||||||||
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 a 10.3 c 80.0 m |
0.0 a 80.0 m |
0.0 a 66.7 m |
0.0 a 94.1 m |
m n |
NC NC |
m |
NC NC |
NC |
NC |
NC NC |
NC NC |
||||||
QCISD(T) | NC |
NC |
NC |
||||||||||||||||
QCISD(T)=FULL | NC |
||||||||||||||||||
Coupled Cluster | CCD | 0.0 a 82.9 m |
0.0 a 82.9 m |
0.0 a 69.9 m |
0.0 a 37.3 e 97.0 m 135.1 q |
m n |
NC |
m |
NC |
NC |
NC |
NC NC |
NC |
NC |
|||||
CCSD | NC |
NC |
NC NC |
NC |
|||||||||||||||
CCSD=FULL | NC NC |
NC |
NC NC |
NC NC |
|||||||||||||||
CCSD(T) | NC |
||||||||||||||||||
CCSD(T)=FULL | 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 a 0.9 b 10.5 c 10.9 d 43.5 f 50.7 g 58.5 h 58.5 i 80.9 j 76.2 k 84.8 l 83.7 m 140.0 o 131.8 p 149.3 q |
0.0 a 2.6 b 10.4 c 10.6 d 60.2 f 67.9 g 76.2 h 74.1 i 96.1 j 91.0 k 100.1 l 97.2 m 148.8 o 143.3 p 159.4 q |
0.0 a -1.1 b 11.0 c 11.9 d 39.4 f 46.1 g 53.6 h 54.9 i 76.6 j 70.6 k 77.7 l 77.8 m 95.4 n 112.0 o 93.9 p 117.1 q |
0.0 a 0.9 b 11.6 c 12.5 d 49.1 f 56.3 g 64.3 h 63.6 i 85.0 j 77.9 k 85.4 l 83.7 m 97.9 n 114.0 o 97.1 p 119.7 q |
0.0 a -0.5 b 12.8 c 13.8 d 35.5 f 41.6 g 48.6 h 50.8 i 72.4 j 67.2 k 73.7 l 74.5 m 93.4 n 112.1 o 88.8 p 116.0 q |
0.0 a -0.5 b 12.9 c 13.9 d 36.3 f 42.4 g 49.4 h 51.5 i 73.1 j 67.9 k 74.3 l 75.2 m 93.1 n 111.5 o 88.5 p 115.6 q |
0.0 a 0.7 b 12.6 c 13.1 d 55.0 e 33.8 f 41.3 g 49.5 h 48.9 i 71.1 j 63.8 k 71.4 l 70.2 m 90.6 n 110.5 o 111.9 q |
||
density functional | B1B95 | 0.0 a -4.3 b 7.5 c 7.0 d 55.2 f 60.5 g 67.0 h 72.3 i 92.4 j 94.8 k 101.1 l 157.8 o 147.3 p 167.8 q |
0.0 a -4.7 b 6.4 c 5.9 d 67.6 f 73.0 g 79.7 h 84.0 i 103.7 j 106.5 k 113.0 l 164.2 o 155.9 p 176.6 q |
|||||||
B3LYP | 0.0 a -2.2 b 8.8 c 8.9 d 33.8 f 40.0 g 47.1 h 50.5 i 70.0 j 74.5 k 81.7 l 84.9 m 139.6 o 128.3 p 149.3 q |
0.0 a -2.2 b 8.3 c 8.3 d 44.8 f 51.3 g 58.5 h 61.1 i 80.3 j 84.9 k 92.4 l 94.8 m 145.8 o 135.9 p 157.5 q |
0.0 a -3.6 b 9.3 c 10.0 d 29.2 f 35.3 g 41.9 h 46.5 i 65.5 j 67.7 k 73.8 l 78.0 m 120.4 o 102.0 p 126.4 q |
0.0 a -2.9 b 9.5 c 10.4 d 36.4 f 42.8 g 49.8 h 53.5 i 72.2 j 73.9 k 80.3 l 83.6 m 120.5 o 102.7 p 128.0 q |
0.0 a -4.2 b 11.0 c 11.6 d 27.0 f 32.1 g 38.1 h 44.6 i 63.1 j 67.0 k 72.0 l 77.9 m 119.8 o 97.0 p 125.5 q |
0.0 a 0.6 b 11.0 c 11.5 d 26.8 f 31.9 g 38.0 h 44.4 i 62.9 j 66.7 k 71.8 l 77.6 m 119.6 o 96.8 p 125.3 q |
0.0 a -1.7 b 11.9 c 12.5 d 50.3 e 23.3 f 29.7 g 36.4 h 41.4 i 61.0 j 60.8 k 67.0 l 71.4 m 115.3 o 91.7 p 117.5 q |
|||
PBEPBE | 0.0 a -3.7 b 10.7 c 11.0 d 33.4 e 35.7 f 41.5 g 47.4 h 54.8 i 73.4 j 75.7 k 81.0 l 88.6 m 131.0 o 107.6 p 135.0 q |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a -6.7 b 4.6 c 4.7 d 42.9 f 49.2 g 56.2 h 56.3 i 75.3 j 74.0 k 80.9 l 82.3 m 104.7 n 86.3 o 103.4 p 114.2 q |
0.0 a -4.0 b 4.2 c 4.0 d 72.4 f 78.5 g 85.6 h 85.7 i 105.6 j 104.9 k 111.8 l 113.9 m 121.0 o 139.6 p 151.5 q |
0.0 a -7.6 b 2.8 c 3.5 d 38.8 f 42.0 g 52.0 i 67.7 j 66.3 k 70.7 l 74.0 m 85.0 n 66.9 o 83.7 p 96.1 q |
0.0 a -4.0 b 3.9 c 4.7 d 64.7 f 70.3 g 76.6 h 78.2 i 97.1 j 93.6 k 98.1 l 101.3 m 95.9 o 112.1 p 127.9 q |
0.0 a -1.8 b 4.0 c 4.6 d 36.3 f 40.9 g 46.7 h 49.0 i 66.9 j 63.8 k 67.3 l 70.4 m 61.1 o 71.7 p 85.5 q |
0.0 a -1.9 b 3.9 c 4.5 d 36.6 f 41.2 g 46.9 h 49.3 i 67.1 j 64.1 k 67.5 l 70.6 m 60.3 o 71.4 p 85.2 q |
0.0 a -1.2 b 8.3 c 9.2 d 28.1 e 58.7 f 63.5 g 69.1 h 72.1 i 91.2 j 89.1 k 93.0 l 99.0 m 109.6 n 104.1 o 107.4 p 125.5 q |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | 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 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 |
|
MP2FC// B3LYP/6-31G* | NC NC NC NC NC NC NC NC NC NC NC NC |
||||
MP2FC// MP2FC/6-31G* | NC NC NC NC NC NC NC NC NC |
NC NC NC NC NC NC NC NC NC NC NC NC NC NC |