IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of C6H12
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C6H12 | 96377 | Cyclopentane, methyl- | ||
b | C6H12 | 110827 | Cyclohexane | 0.0 | |
c | C6H12 | 563780 | 2,3-dimethylbut-1-ene | ||
d | C6H12 | 563791 | 2,3-dimethyl-but-2-ene | ||
e | C6H12 | 592416 | hex-1-ene | ||
f | C6H12 | 616126 | (E)-3-methylpent-2-ene | ||
g | C6H12 | 760214 | 3-methylenepentane | ||
h | C6H12 | 922623 | (Z)-3-methylpent-2-ene | ||
i | C6H12 | 2398096 | cis-1,3-dimethylcyclobutane | ||
j | C6H12 | 2398109 | (1r,3r)-1,3-dimethylcyclobutane | ||
k | C6H12 | 4050457 | (E)-2-Hexene | ||
l | C6H12 | 4806615 | Ethylcyclobutane | 91.5 | |
m | C6H12 | 7642093 | (Z)-hex-3-ene | ||
n | C6H12 | 7688213 | (Z)-hex-2-ene | ||
o | C6H12 | 13269528 | (E)-hex-3-ene | ||
p | C6H12 | 15679013 | cis-1,2-dimethylcyclobutane | ||
q | C6H12 | 15679024 | (1R,2R)-1,2-dimethylcyclobutane | ||
r | C4H6(CH3)2 | 18931710 | 1,1-dimethylcyclobutane |
composite | G1 | 9.7 a 0.0 b 38.6 c |
---|---|---|
G2MP2 | 10.1 a 0.0 b 40.2 c |
|
G2 | 0.0 b 39.9 c 61.0 e 58.8 m 66.7 r |
|
G3 | NC NC NC NC NC |
|
G3B3 | 10.9 a 0.0 b 41.1 c 60.8 e 42.7 f 88.8 l 59.4 m 56.6 n 69.3 r |
|
G4 | NC NC NC NC NC NC |
|
CBS-Q | 0.0 b 14.3 c 32.2 e 43.8 j 15.8 k 30.2 m 24.4 n 40.7 r |
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 | 16.3 a 0.0 b 187.6 c 196.7 e 178.4 f 178.3 h 105.1 j 181.0 k 111.7 l 190.8 m 188.9 n 105.9 r |
14.2 a 0.0 b 69.6 c 79.6 e 70.5 f 70.3 h 98.0 j 69.7 k 107.0 l 78.3 m 77.1 n 95.1 r |
14.2 a 0.0 b 69.6 c 79.6 e 70.5 f 70.3 h 98.0 j 69.7 k 107.0 l 78.3 m 77.2 n 95.1 r |
13.8 a 0.0 b 51.6 c 59.1 e 46.4 f 46.7 h 91.8 j 46.1 k 101.0 l 55.9 m 53.8 n 91.2 r |
17.2 a 0.0 b 66.3 c 71.6 e 61.4 f 69.0 g 61.6 h 89.4 j 59.3 k 98.6 l 69.1 m 67.3 n 89.8 r |
16.8 a 0.0 b 63.8 c 69.3 e 59.0 f 59.3 h 88.1 j 57.0 k 97.6 l 66.9 m 65.0 n 88.4 r |
15.9 a 0.0 b 56.1 c 60.5 e 53.5 f 59.0 g 53.9 h 86.6 j 50.2 k 96.4 l 59.7 m 57.9 n 86.7 r |
16.8 a 0.0 b 60.4 c 64.9 e 57.0 f 57.3 h 89.1 j 53.8 k 98.7 l 63.5 m 61.8 n 89.3 r |
16.1 a 0.0 b 55.5 c 60.7 e 52.5 f 52.9 h 86.5 j 49.7 k 96.5 l 59.4 m 57.7 n 86.7 r |
16.5 a 0.0 b 60.5 c 66.5 e 55.8 f 56.1 h 87.4 j 54.1 k 97.0 l 64.3 m 62.3 n 87.7 r |
15.8 a 0.0 b 48.0 f 48.3 h 95.6 l |
15.2 a 0.0 b 52.5 c 56.9 e 50.3 f 55.5 g 50.6 h 82.2 i 86.7 j 46.7 k 96.7 l 56.2 m 54.5 n 92.2 p 82.1 q 86.8 r |
17.0 a 0.0 b 59.0 c 63.7 e 55.0 f 55.4 h 87.7 j 52.1 k 98.1 l 62.5 m 60.3 n 88.2 r |
15.7 a 0.0 b 51.6 c 55.6 e 48.1 f 48.5 h 86.4 j 44.8 k 96.1 l 54.7 m 52.7 n 86.9 r |
16.5 a 0.0 b 58.9 c 62.8 e 57.0 f 57.2 h 88.5 j 98.4 l 63.1 m 61.0 n 88.8 r |
15.8 a 0.0 b 50.6 c 54.4 e 47.2 f 47.6 h 86.3 j 96.0 l 53.7 m 86.7 r |
15.7 a 0.0 b 48.1 f 54.2 g 48.5 h 96.1 l |
15.8 a 0.0 b 50.4 c 50.1 d 47.1 f 53.0 g 81.4 i 86.2 j 95.9 l 91.7 p 81.4 q |
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 |
||
BLYP | 13.9 a 0.0 b 130.2 c 141.8 e 119.0 f 119.3 h 87.0 j 125.3 k 94.1 l 132.8 m 131.1 n 87.8 r |
14.0 a 0.0 b 58.8 c 69.3 e 53.6 f 54.0 h 86.2 j 56.6 k 95.6 l 64.4 m 62.7 n 85.2 r |
0.0 b 58.8 c 69.3 e 86.2 j 56.6 k 64.4 m 62.7 n 85.2 r |
13.6 a 0.0 b 36.8 c 47.8 e 27.2 f 28.0 h 79.8 j 31.7 k 86.5 l 41.0 m 38.6 n 79.7 r |
15.0 a 0.0 b 45.3 c 56.4 e 35.3 f 48.4 g 36.1 h 72.4 i 77.2 j 40.1 k 87.6 l 49.0 m 47.0 n 41.5 o 72.4 q 77.5 r |
14.9 a 0.0 b 44.8 c 55.3 e 35.1 f 35.0 h 77.0 j 39.4 k 87.4 l 48.4 m 46.2 n 77.5 r |
12.5 a 0.0 b 36.5 c 45.0 e 28.6 f 29.4 h 73.3 j 30.7 k 83.8 l 39.6 m 37.6 n 73.4 r |
0.0 b 41.2 c 49.0 e 77.3 j 33.9 k 42.7 m 40.9 n 78.0 r |
12.8 a 0.0 b 36.7 c 45.1 e 28.0 f 29.0 h 74.7 j 30.4 k 84.9 l 39.0 m 37.2 n 75.2 r |
13.5 a 0.0 b 41.1 c 53.2 e 32.2 f 32.9 h 75.8 j 37.3 k 86.3 l 46.1 m 44.0 n 74.9 r |
NC NC NC NC NC |
15.3 a 0.0 b 46.9 c 54.9 e 38.0 f 39.0 h 77.9 j 84.2 l 49.5 m 47.1 n 79.1 r |
11.8 a 0.0 b 31.4 c 39.2 e 22.4 f 23.3 h 73.6 j 83.4 l 33.4 m 31.4 n 74.3 r |
12.6 a 0.0 b 35.1 f 35.7 h 85.3 l |
11.8 a 0.0 b 42.5 e 22.4 f 34.0 g 23.3 h 83.4 l |
||||
B1B95 | 13.3 a 0.0 b 165.8 e 147.3 f 147.0 h 83.2 j 96.1 l 157.3 m 154.4 n 89.7 r |
15.3 a 0.0 b 104.8 e 84.7 f 84.4 h 92.7 j 93.0 k 100.9 l 100.5 m 98.0 n 87.7 r |
15.3 a 0.0 b 104.8 e 84.7 f 84.4 h 92.7 j 93.0 k 100.9 l 100.5 m 98.0 n 87.7 r |
13.1 a 0.0 b 81.9 e 56.0 f 56.4 h 85.7 j 66.5 k 92.7 l 75.5 m 72.1 n 80.8 r |
14.4 a 0.0 b 73.2 c 87.6 e 66.3 f 66.6 h 79.3 j 72.1 k 89.7 l 80.8 m 78.0 n 78.0 r |
14.3 a 0.0 b 114.6 c 129.1 e 63.2 f 63.6 h 120.7 j 113.6 k 88.6 l 122.3 m 119.4 n 77.0 r |
12.9 a 0.0 b 65.7 c 78.9 e 58.9 f 59.3 h 76.6 j 65.1 k 86.7 l 73.7 m 70.8 n 74.4 r |
14.1 a 0.0 b 70.5 c 84.0 e 62.4 f 62.8 h 81.0 j 69.7 k 90.2 l 78.3 m 75.8 n 78.0 r |
12.9 a 0.0 b 65.1 c 79.5 e 57.7 f 58.2 h 77.9 j 65.3 k 87.3 l 74.0 m 71.2 n 74.8 r |
12.7 a 0.0 b 67.4 c 83.0 e 60.3 f 60.8 h 76.3 j 67.5 k 87.3 l 76.3 m 73.3 n 75.0 r |
NC NC NC NC NC NC |
13.9 a 0.0 b 70.3 c 82.7 e 63.4 f 64.0 h 77.4 j 68.1 k 88.6 l 77.5 m 73.8 n 77.6 r |
11.7 a 0.0 b 61.0 c 74.7 e 55.5 f 56.3 h 76.8 j 60.5 k 87.2 l 69.4 m 66.3 n 74.1 r |
13.1 a 0.0 b 68.6 c 82.3 e 64.5 f 64.9 h 78.2 j 88.7 l 78.1 m 74.8 n 76.0 r |
NC NC NC NC NC |
11.7 a 0.0 b 75.7 e 55.5 f 66.1 g 56.3 h 87.2 l |
|||
B3LYP | 15.4 a 0.0 b 150.2 c 162.5 e 139.6 f 139.9 h 93.9 j 146.1 k 100.8 l 154.0 m 152.1 n 94.0 r |
15.5 a 0.0 b 71.0 c 83.2 e 67.6 f 67.9 h 92.6 j 71.0 k 102.1 l 78.9 m 77.0 n 90.6 r |
15.5 a 0.0 b 71.0 c 83.2 e 67.6 f 67.9 h 92.6 j 71.0 k 102.1 l 78.9 m 77.0 n 90.6 r |
14.7 a 0.0 b 49.8 c 61.4 e 41.2 f 42.0 h 85.5 j 45.9 k 95.2 l 55.2 m 52.6 n 84.8 r |
16.5 a 0.0 b 59.4 c 70.6 e 50.6 f 51.3 h 82.9 j 55.1 k 93.1 l 64.1 m 61.9 n 82.7 r |
16.2 a 0.0 b 58.3 c 69.2 e 49.7 f 50.5 h 82.4 j 53.9 k 92.6 l 63.1 m 60.7 n 82.3 r |
14.3 a 0.0 b 50.6 c 59.9 e 44.0 f 44.7 h 79.5 j 46.2 k 89.9 l 55.1 m 53.0 n 79.1 r |
15.6 a 0.0 b 54.6 c 63.5 e 47.0 f 47.7 h 83.3 j 49.2 k 93.4 l 58.1 m 56.1 n 83.2 r |
14.6 a 0.0 b 49.8 c 59.3 e 42.6 f 53.4 g 43.5 h 80.6 j 45.3 k 90.8 l 54.1 m 52.0 n 80.3 r |
15.1 a 0.0 b 54.3 c 66.6 e 46.3 f 47.0 h 76.9 i 81.4 j 51.2 k 91.8 l 60.3 m 58.0 n 76.6 q 80.3 r |
13.4 a 0.0 b 37.1 f 37.9 h 89.2 l |
14.2 a 0.0 b 46.3 c 55.0 e 39.7 f 49.9 g 40.4 h 76.0 i 80.6 j 41.7 k 90.8 l 50.4 m 48.2 n 85.4 p 75.9 q 80.4 r |
16.5 a 0.0 b 59.0 c 67.9 e 51.1 f 83.2 j 53.7 k 93.5 l 63.0 m 60.4 n 83.7 r |
13.7 a 0.0 b 44.9 c 53.8 e 37.3 f 38.2 h 79.8 j 39.9 k 89.7 l 48.8 m 46.5 n 79.8 r |
14.6 a 0.0 b 54.5 c 63.9 e 49.0 f 58.3 g 81.7 j 91.6 l 60.3 m 57.9 n 80.8 r |
-12.8 a 0.0 b 17.7 c 26.5 e 10.4 f 21.2 g 11.2 h 48.5 i 53.2 j 12.9 k 63.2 l 21.8 m 19.4 n 48.4 q 53.0 r |
13.7 a 0.0 b 56.6 e 37.3 f 48.4 g 38.2 h 89.7 l |
||
B3LYPultrafine | NC NC |
16.2 a 0.0 b 59.1 c 70.5 e 50.3 f 51.0 h 82.6 j 54.8 k 92.8 l 63.7 m 61.6 n 82.3 r |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC NC |
0.0 b 44.7 c 53.6 e 37.1 f 79.5 j 48.4 m |
NC NC NC NC |
13.3 a 0.0 b 43.7 c 52.6 e 36.5 f 37.3 h 39.0 k 89.3 l 47.8 m 45.4 n 78.9 r |
|||||||||
B3PW91 | 14.6 a 0.0 b 161.5 c 173.0 e 149.9 f 163.9 g 150.1 h 94.1 j 155.9 k 100.8 l 164.2 m 162.2 n 94.6 r |
15.6 a 0.0 b 88.4 c 101.6 e 85.1 f 84.7 h 94.7 j 89.3 k 104.5 l 97.1 m 95.1 n 92.2 r |
15.6 a 0.0 b 88.4 c 101.6 e 85.1 f 84.7 h 94.7 j 89.3 k 104.5 l 97.1 m 95.1 n 92.2 r |
14.2 a 0.0 b 65.7 c 77.6 e 56.5 f 57.3 h 86.5 j 61.7 k 96.5 l 70.9 m 68.2 n 85.7 r |
15.9 a 0.0 b 75.3 c 86.8 e 65.9 f 66.6 h 83.3 j 70.7 k 93.7 l 79.7 m 77.4 n 83.2 r |
15.5 a 0.0 b 73.7 c 85.1 e 64.4 f 65.2 h 82.5 j 69.2 k 92.9 l 78.3 m 75.7 n 82.4 r |
14.2 a 0.0 b 67.8 c 78.0 e 60.3 f 71.8 g 61.1 h 80.4 j 63.6 k 91.0 l 72.4 m 70.0 n 80.0 r |
15.5 a 0.0 b 71.7 c 81.6 e 63.7 f 64.4 h 84.3 j 66.9 k 94.6 l 75.7 m 73.5 n 83.9 r |
14.3 a 0.0 b 66.2 c 77.2 e 58.5 f 70.4 g 59.3 h 81.2 j 62.5 k 91.7 l 71.2 m 68.8 n 80.6 r |
14.4 a 0.0 b 70.2 c 82.7 e 61.3 f 62.0 h 81.6 j 66.7 k 92.0 l 75.8 m 73.3 n 80.8 r |
NC NC NC NC NC NC |
15.5 a 0.0 b 73.5 c 83.4 e 64.6 f 65.5 h 82.7 j 68.4 k 93.3 l 77.5 m 74.8 n 83.1 r |
13.2 a 0.0 b 62.5 c 72.4 e 53.8 f 54.7 h 80.5 j 57.7 k 90.7 l 66.6 m 64.0 n 80.4 r |
14.3 a 0.0 b 63.8 f 64.5 h 92.5 l |
13.2 a 0.0 b 74.6 e 53.8 f 66.3 g 54.7 h 90.7 l |
||||
mPW1PW91 | 15.4 a 0.0 b 169.1 c 181.6 e 158.0 f 171.9 g 158.2 h 96.8 j 164.7 k 103.6 l 172.9 m 170.8 n 96.8 r |
16.5 a 0.0 b 88.7 c 103.6 e 92.3 f 92.7 h 91.8 j 91.7 k 107.1 l 99.2 m 97.2 n 88.5 r |
16.4 a 0.0 b 94.1 c 109.0 e 92.1 f 100.5 g 92.5 h 97.2 j 97.1 k 106.9 l 104.6 m 102.5 n 93.9 r |
14.8 a 0.0 b 71.2 c 84.3 e 62.9 f 63.6 h 88.8 j 68.7 k 98.8 l 77.8 m 75.0 n 87.3 r |
16.8 a 0.0 b 75.7 c 88.2 e 72.8 f 73.4 h 80.2 j 96.0 l 81.5 m 79.1 n 79.5 r |
16.3 a 0.0 b 73.9 c 86.3 e 71.1 f 71.8 h 79.3 j 95.2 l 79.9 m 77.3 n 78.6 r |
14.9 a 0.0 b 67.8 c 79.0 e 66.8 f 67.5 h 77.2 j 65.1 k 93.2 l 73.8 m 71.4 n 76.1 r |
16.3 a 0.0 b 72.0 c 83.0 e 70.2 f 70.9 h 81.1 j 68.6 k 96.9 l 77.4 m 75.1 n 80.1 r |
15.0 a 0.0 b 71.5 c 83.7 e 64.8 f 65.5 h 83.1 j 69.4 k 93.8 l 78.0 m 75.6 n 81.9 r |
15.1 a 0.0 b 75.8 c 89.2 e 67.7 f 68.3 h 83.7 j 73.6 k 94.1 l 82.6 m 80.1 n 82.4 r |
NC NC NC NC NC NC |
16.2 a 0.0 b 73.0 c 84.1 e 70.7 f 71.5 h 79.1 j 69.4 k 78.5 m 75.7 n 78.9 r |
13.9 a 0.0 b 67.8 c 78.8 e 60.1 f 72.1 g 60.8 h 82.6 j 64.4 k 92.9 l 73.3 m 70.7 n 81.8 r |
14.9 a 0.0 b 75.9 c 87.3 e 69.7 f 70.4 h 84.2 j 94.6 l 82.9 m 80.2 n |
NC NC NC |
13.9 a 0.0 b 80.8 e 60.1 f 72.1 g 60.8 h 92.9 l |
|||
M06-2X | NC NC NC NC NC |
NC NC NC NC |
20.0 a 0.0 b 85.0 c 107.4 e 90.8 f 96.9 g 92.6 h 100.7 i 102.3 j 98.9 k 108.5 l 107.1 m 106.0 n 103.7 o 102.3 p 105.8 q 95.4 r |
NC NC NC NC NC |
0.0 b 90.9 e 70.1 f 79.0 g 69.6 h 86.3 i 88.8 j 78.3 k 97.8 l 85.9 m 83.8 n 85.2 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 |
||||
PBEPBE | 15.1 a 0.0 b 150.7 c 164.7 e 139.0 f 153.9 g 139.4 h 91.5 j 147.4 k 98.4 l 154.9 m 152.7 n 91.4 r |
16.1 a 0.0 b 85.9 c 101.3 e 82.2 f 82.7 h 92.3 j 88.6 k 102.2 l 96.0 m 89.4 r |
16.1 a 0.0 b 85.9 c 101.3 e 82.2 f 92.2 g 82.7 h 92.3 j 88.6 k 102.2 l 96.0 m 89.4 r |
14.8 a 0.0 b 61.5 c 76.0 e 52.2 f 66.6 g 53.0 h 84.3 j 59.6 k 94.7 l 68.5 m 65.5 n 82.8 r |
16.1 a 0.0 b 70.3 c 84.6 e 60.6 f 61.3 h 80.8 j 91.5 l 76.7 m 74.0 n 80.0 r |
15.8 a 0.0 b 69.0 c 83.1 e 59.4 f 60.2 h 80.1 j 66.7 k 90.9 l 75.4 m 72.6 n 79.4 r |
13.8 a 0.0 b 62.1 c 74.6 e 54.5 f 55.3 h 77.0 j 88.1 l 68.3 m 65.8 n 75.8 r |
15.3 a 0.0 b 67.3 c 79.4 e 58.9 f 59.6 h 81.3 j 64.1 k 92.0 l 72.6 m 70.2 n 80.4 r |
14.0 a 0.0 b 61.8 c 75.0 e 53.7 f 54.7 h 78.1 j 59.8 k 89.1 l 68.1 m 65.7 n 77.0 r |
14.3 a 0.0 b 65.9 c 81.2 e 56.9 f 57.6 h 78.8 j 64.9 k 89.6 l 73.5 m 70.8 n 77.1 r |
NC NC NC NC NC |
15.7 a 0.0 b 69.7 c 81.9 e 60.6 f 80.1 j 66.5 k 91.0 l 75.4 m 72.3 n 79.9 r |
12.7 a 0.0 b 57.6 c 70.0 e 48.9 f 49.8 h 77.1 j 87.7 l 63.4 m 60.7 n 76.3 r |
13.7 a 0.0 b 65.8 c 78.5 e 58.8 f 70.7 g 59.6 h 78.6 j 89.1 l 73.2 m 70.3 n |
NC NC NC |
12.7 a 0.0 b 71.8 e 48.9 f 62.4 g 49.8 h 87.7 l |
|||
PBEPBEultrafine | NC NC |
15.6 a 0.0 b 69.9 c 84.3 e 60.1 f 60.9 h 80.4 j 91.1 l 76.1 m |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
|||||||||
PBE1PBE | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
17.3 a 0.0 b 84.1 c 97.8 e 76.0 f 89.1 g 76.7 h 81.4 i 86.2 j 96.7 l 91.1 m 81.1 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 NC NC |
NC NC NC NC |
NC NC NC |
||||
HSEh1PBE | NC NC NC NC NC NC |
17.4 a 0.0 b 94.5 c 110.8 e 92.7 f 101.1 g 93.0 h 98.4 j 98.8 k 108.3 l 106.3 m 103.9 n 97.8 q |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
17.9 a 0.0 b 81.6 c 95.5 e 73.4 f 86.6 g 74.1 h 81.8 i 86.6 j 79.8 k 97.1 l 88.7 m 86.1 n 81.5 q |
NC NC NC NC NC NC |
15.9 a 0.0 b 73.3 c 85.9 e 67.2 f 78.8 g 68.0 h 78.5 i 94.3 l 78.2 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 |
14.9 a 0.0 b 67.7 c 80.2 e 60.4 f 72.8 g 61.4 h 78.2 i 83.1 j 65.9 k 93.7 l 74.6 m 71.9 n 77.9 q |
NC NC NC NC NC |
NC NC NC |
||||
TPSSh | NC NC |
NC NC |
NC NC |
14.8 a 0.0 b 68.5 c 80.5 e 59.7 f 72.1 g 60.3 h 74.2 i 78.9 j 65.2 k 88.8 l 71.3 n 86.9 p 74.0 q 78.5 r |
NC NC |
13.1 a 0.0 b 61.3 c 71.6 e 54.4 f 65.4 g 55.1 h 71.3 i 76.1 j 58.1 k 86.1 l 64.0 n 71.1 q 75.3 r |
NC NC |
13.0 a 0.0 b 76.4 e 54.9 f 67.5 g 55.6 h 72.2 i 76.9 j 61.0 k 86.8 l 69.2 m 67.1 n 62.7 o 71.8 q 75.8 r |
NC NC |
NC NC |
11.8 a 0.0 b 56.0 c 66.2 e 47.7 f 59.6 g 48.6 h 70.9 i 75.8 j 52.1 k 85.7 l 58.0 n 70.7 q 75.5 r |
NC NC |
NC NC |
||||||
wB97X-D | 16.6 a 0.0 b 106.6 e 90.5 f 96.6 g 89.1 h 96.9 i 95.2 j 96.9 k 104.4 l 103.0 m 97.8 o 97.5 p 95.4 q 90.4 r |
18.4 a 0.0 b 93.7 e 75.4 f 84.1 g 73.8 h 80.2 i 84.9 j 81.8 k 94.7 l 89.6 m 88.0 n 83.4 o 87.7 p 82.2 q 81.7 r |
16.9 a 0.0 b 69.6 c 84.5 e 69.5 f 76.5 g 67.8 h 77.3 i 82.2 j 74.1 k 92.5 l 81.9 m 80.4 n 75.6 o 85.3 p 79.6 q 78.6 r |
16.8 a 0.0 b 83.1 e 66.9 f 74.4 g 65.5 h 77.9 i 82.3 j 72.5 k 92.5 l 80.7 m 78.3 n 73.9 o 85.1 p 79.6 q 78.6 r |
16.0 a 0.0 b 65.0 c 79.8 e 64.8 f 71.8 g 63.4 h 78.0 i 82.7 j 69.3 k 92.8 l 76.9 m 75.3 n 70.9 o 85.6 p 80.1 q 79.2 r |
16.9 a 0.0 b 69.6 c 84.5 e 69.5 f 76.5 g 67.8 h 77.3 i 82.2 j 74.1 k 92.5 l 81.9 m 80.4 n 75.6 o 85.3 p 79.6 q 78.6 r |
15.5 a 0.0 b 78.0 e 62.1 f 70.5 g 61.0 h 76.2 i 81.2 j 67.2 k 91.0 l 75.2 m 73.6 n 68.8 o 84.5 p 79.0 q 77.7 r |
15.5 a 0.0 b 77.5 e 61.7 f 69.9 g 60.7 h 76.0 i 81.0 j 66.9 k 90.8 l 74.8 m 73.3 n 68.4 o 84.2 p 78.8 q 77.3 r |
|||||||||||
B97D3 | 17.4 a 0.0 b 86.8 e 67.4 f 73.9 g 66.6 h 93.5 i 94.0 j 75.0 k 103.7 l 81.2 m 79.3 n 76.4 o 96.5 p 93.4 q 89.6 r |
0.0 b 72.2 e 48.1 f 59.8 g 47.7 h 80.2 i 83.9 j 57.3 k 94.5 l 64.3 m 58.8 o 86.6 p 79.3 q 81.2 r |
0.0 b 45.7 c 62.5 e 42.2 f 52.3 g 42.1 h 76.8 i 80.7 j 49.3 k 91.4 l 56.3 m 50.8 o 83.6 p 75.9 q 77.6 r |
0.0 b 45.5 c 62.8 e 41.4 f 51.9 g 41.2 h 78.0 i 81.7 j 49.3 k 92.3 l 55.9 m 54.2 n 50.6 o 84.5 p 77.1 q 78.7 r |
0.0 b 39.9 c 57.1 e 36.2 f 46.5 g 35.7 h 76.1 i 79.8 j 43.9 k 90.4 l 50.7 m 48.7 n 45.4 o 82.7 p 75.3 q 76.7 r |
15.4 a 0.0 b 42.0 c 33.7 d 58.3 e 38.3 f 48.3 g 38.0 h 78.0 i 81.8 j 45.3 k 92.3 l 52.0 m 50.0 n 46.8 o 84.7 p 77.3 q 79.0 r |
0.0 b 40.6 c 57.2 e 36.1 f 46.7 g 35.7 h 76.6 i 80.5 j 43.6 k 90.7 l 50.5 m 45.2 o 83.4 p 75.8 q 77.9 r |
14.9 a 0.0 b 39.8 c 56.3 e 35.6 f 46.2 g 35.2 h 76.5 i 80.3 j 43.1 k 90.7 l 49.9 m 47.5 n 44.8 o 83.2 p 75.7 q 77.4 r |
|||||||||||
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 | 13.3 a 0.0 b 134.1 c 148.5 e 127.0 f 137.8 g 126.9 h 96.7 j 133.4 k 104.3 l 141.5 m 140.1 n 95.2 r |
12.3 a 0.0 b 59.3 c 80.6 e 63.7 f 62.6 h 93.5 j 71.0 k 105.4 l 78.3 m 77.2 n 85.5 r |
12.3 a 0.0 b 59.3 c 80.6 e 63.7 f 62.6 h 93.5 j 71.0 k 105.4 l 78.3 m 77.2 n 85.5 r |
10.9 a 0.0 b 40.2 c 61.2 e 39.8 f 39.9 h 86.5 j 48.3 k 99.5 l 57.3 m 55.4 n 79.3 r |
14.5 a 0.0 b 69.7 c 90.1 e 69.3 f 78.1 g 69.3 h 80.8 i 85.2 j 76.6 k 97.5 l 85.0 m 83.6 n 77.5 o 96.4 p 79.5 q 79.0 r |
15.4 a 0.0 b 70.5 c 90.9 e 70.6 f 70.6 h 86.4 j 78.1 k 98.5 l 86.1 m 84.8 n 80.1 r |
NC NC NC NC NC NC NC |
12.7 a 0.0 b 89.3 e 70.6 f 77.4 g 70.6 h 80.2 i 84.2 j 77.5 k 96.9 l 85.1 m 84.0 n 78.1 o 78.8 q 77.0 r |
13.6 a 0.0 b 66.7 c 88.6 e 69.5 f 69.4 h 83.7 j 77.1 k 95.9 l 84.1 m 83.3 n 76.4 r |
14.1 a 0.0 b 71.8 c 95.7 e 72.7 f 80.9 g 72.4 h 85.1 j 82.7 k 97.2 l 89.7 m 88.5 n 77.8 r |
11.5 a 0.0 b 79.3 e 61.0 f 65.8 g 61.0 h 77.7 i 81.1 j 68.6 k 93.7 l 75.4 m 74.3 n 83.2 p 76.4 q 73.2 r |
15.3 a 0.0 b 69.7 c 89.9 e 70.8 f 70.8 h 86.5 j 78.0 k 98.7 l 85.6 m 84.3 n 80.1 r |
0.0 b 37.4 c 59.3 e 59.1 j 54.3 m 52.8 n 52.1 r |
0.0 b 37.4 c 60.9 e 57.6 m 56.1 n 51.2 r |
NC NC NC |
|||
MP2=FULL | 0.0 b 111.0 c 125.4 e 73.5 j 110.2 k 118.3 m 116.9 n 71.9 r |
0.0 b 59.4 c 80.9 e 93.5 j 71.4 k 78.7 m 77.6 n 85.4 r |
0.0 b 59.4 c 80.9 e 93.6 j 71.4 k 78.7 m 77.6 n 85.4 r |
0.0 b 40.3 c 61.7 e 86.6 j 48.8 k 57.8 m 55.8 n 79.3 r |
14.7 a 0.0 b 70.4 c 91.3 e 70.3 f 70.2 h 85.4 j 77.9 k 97.9 l 86.2 m 84.9 n 79.0 r |
0.0 b 43.7 c 64.7 e 59.2 j 51.9 k 59.9 m 58.6 n 52.6 r |
0.0 b 59.6 c 81.4 e 83.0 j 70.2 k 77.7 m 76.6 n 75.0 r |
12.9 a 0.0 b 90.8 e 71.7 f 71.7 h 84.5 j 78.9 k 97.3 l 86.6 m 85.4 n 77.1 r |
13.9 a 0.0 b 67.8 c 90.2 e 70.7 f 77.0 g 70.5 h 83.9 j 78.6 k 96.4 l 85.6 m 84.8 n 76.5 r |
0.0 b 55.8 c 83.1 e 61.2 j 70.6 k 76.5 m 75.9 n 52.7 r |
NC NC NC NC NC |
0.0 b 69.7 c 90.4 e 86.6 j 78.4 k 86.0 m 84.6 n 79.9 r |
0.0 b 37.9 c 61.6 e 58.0 j 49.5 k 56.5 m 55.0 n 50.9 r |
0.0 b 38.4 c 62.5 e 59.1 j 59.2 m 57.7 n 50.4 r |
|||||
MP3 | 15.5 a 0.0 b 69.8 c 84.4 e 68.1 f 68.2 h 86.2 j 72.2 k 97.3 l 81.6 m 79.3 n 82.2 r |
NC NC |
NC NC |
||||||||||||||||
MP3=FULL | 15.6 a 0.0 b 70.4 c 85.6 e 69.0 f 77.5 g 69.0 h 82.1 i 86.4 j 73.3 k 97.7 l 80.5 n 81.2 q 82.2 r |
14.4 a 0.0 b 60.6 c 76.2 e 62.3 f 67.9 g 62.4 h 80.4 i 66.1 k 95.6 l 72.9 n 79.0 q 78.6 r |
NC NC |
||||||||||||||||
MP4 | 0.0 b 55.8 c 75.0 e 84.1 r |
NC NC NC |
NC NC |
NC NC |
|||||||||||||||
MP4=FULL | NC NC |
NC NC NC |
|||||||||||||||||
B2PLYP | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
16.3 a 0.0 b 63.5 c 77.9 e 58.2 f 68.9 g 58.7 h 80.5 i 96.1 l 72.3 m 80.0 q |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
14.2 a 0.0 b 51.1 c 64.5 e 47.1 f 56.6 g 47.7 h 78.5 i 51.9 k 93.5 l 60.1 m 77.9 q 80.2 r |
NC NC NC |
NC NC |
||||
B2PLYP=FULL | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
||||
B2PLYP=FULLultrafine | NC NC NC NC |
||||||||||||||||||
Configuration interaction | CID | 0.0 b 42.1 c 58.1 e 69.2 j 48.7 k 56.7 m 55.3 n 63.3 r |
0.0 b 42.1 c 58.1 e 69.2 j 48.7 k 56.7 m 55.3 n 63.3 r |
0.0 b 24.6 c 39.5 e 63.2 j 26.8 k 36.4 m 34.0 n 58.8 r |
0.0 b 47.1 c 59.6 e 60.9 j 46.9 k 56.3 m 54.3 n 58.1 r |
0.0 b 45.5 c 61.3 j 46.6 k 55.7 m 53.8 n 58.0 r |
|||||||||||||
CISD | 0.0 b 41.3 c 57.3 e 69.1 j 48.0 k 56.0 m 54.6 n 63.2 r |
0.0 b 41.3 c 57.3 e 69.1 j 48.0 k 56.0 m 54.6 n 63.2 r |
0.0 b 23.7 c 38.7 e 63.2 j 26.2 k 35.7 m 33.3 n 58.7 r |
0.0 b 46.5 c 59.0 e 60.9 j 46.4 k 55.8 m 53.8 n 58.0 r |
0.0 b 45.2 c 61.3 j 46.3 k 55.4 m 53.5 n 58.0 r |
||||||||||||||
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 b 55.7 c 72.3 e 91.6 j 64.4 k 72.2 m 70.5 n 85.0 r |
0.0 b 30.1 c 46.7 e 66.0 j 38.9 k 46.6 m 45.0 n 59.4 r |
0.0 b 12.0 c 28.0 e 60.4 j 16.9 k 26.2 m 23.7 n 54.9 r |
0.0 b 65.4 c 79.5 e 85.8 j 67.9 k 77.2 m 74.9 n 81.8 r |
0.0 b 65.9 c 80.0 e 86.7 j 69.1 k 77.9 m 75.9 n |
0.0 b 29.9 c 44.6 e 57.1 j 43.6 m 41.8 n |
0.0 b 53.9 e 59.4 j 43.9 k 52.7 m 50.6 n 54.6 r |
NC NC NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
0.0 b 38.3 c 52.0 e 59.7 j 50.6 m 48.5 n |
NC NC NC |
||||||
QCISD(T) | NC NC NC |
NC NC |
|||||||||||||||||
Coupled Cluster | CCD | 0.0 b 32.9 c 66.4 j 41.3 k 49.1 m 47.5 n 59.8 r |
0.0 b 32.9 c 66.4 j 41.3 k 49.1 m 47.5 n 59.8 r |
0.0 b 15.1 c 60.6 j 19.4 k 28.8 m 26.3 n 55.1 r |
0.0 b 68.1 c 85.8 j 70.2 k 79.5 m 77.3 n 81.8 r |
0.0 b 42.5 c 60.3 j 45.2 k 54.1 m 52.1 n 56.2 r |
0.0 b 32.9 c 57.5 j 46.0 m 44.3 n |
0.0 b 59.5 j 54.4 m 52.3 n 54.8 r |
NC NC NC NC NC |
NC NC NC NC |
NC NC |
0.0 b 40.9 c 59.9 j 52.8 m 50.7 n 55.8 r |
NC NC NC |
||||||
CCSD | NC NC NC NC |
NC NC NC |
|||||||||||||||||
CCSD=FULL | NC NC NC NC |
NC NC |
NC NC NC |
||||||||||||||||
CCSD(T) | 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 | 10.8 a 0.0 b 60.1 c 68.2 e 58.4 f 58.2 h 85.0 j 56.1 k 93.5 l 65.8 m 64.9 n 84.4 r |
14.3 a 0.0 b 76.0 c 82.7 e 75.9 f 75.5 h 85.3 j 71.5 k 94.3 l 81.4 m 80.9 n 84.9 r |
10.8 a 0.0 b 53.9 c 61.4 e 50.7 f 51.1 h 85.2 j 50.0 k 94.3 l 59.0 m 57.3 n 84.6 r |
14.6 a 0.0 b 62.6 c 68.0 e 60.5 f 60.7 h 85.8 j 57.7 k 95.5 l 66.7 m 65.5 n 85.5 r |
11.4 a 0.0 b 49.6 c 58.3 e 46.6 f 46.9 h 87.4 j 47.0 k 95.9 l 55.2 m 53.5 n 86.6 r |
11.4 a 0.0 b 50.1 c 59.0 e 47.2 f 47.5 h 87.5 j 47.7 k 96.0 l 56.0 m 54.2 n 86.6 r |
15.7 a 0.0 b 50.7 c 54.6 e 47.2 f 53.3 g 47.6 h 81.5 i 86.3 j 44.0 k 96.1 l 53.8 m 51.8 n 45.2 o 91.8 p 81.4 q 86.8 r |
||
density functional | B1B95 | 8.6 a 0.0 b 70.4 f 70.0 h 82.6 l |
10.1 a 0.0 b 82.4 f 81.7 h 82.5 l |
|||||||
B3LYP | 10.1 a 0.0 b 56.1 c 68.9 e 51.9 f 52.2 h 75.6 j 54.7 k 84.3 l 63.5 m 62.2 n 74.8 r |
11.8 a 0.0 b 65.7 c 78.7 e 62.4 f 62.5 h 76.6 j 85.8 l 73.5 m 72.4 n 75.6 r |
10.6 a 0.0 b 49.5 c 61.0 e 43.5 f 44.2 h 76.8 j 47.3 k 83.4 l 55.6 m 53.8 n 76.1 r |
13.0 a 0.0 b 55.9 c 66.8 e 50.5 f 51.1 h 78.4 j 53.4 k 88.8 l 61.6 m 60.2 n 77.8 r |
0.0 b 45.0 c 60.0 e 39.3 f 39.9 h 76.9 j 86.2 l 53.5 m 51.3 n 75.6 r |
0.0 b 44.8 c 59.8 e 39.1 f 39.7 h 76.8 j 86.1 l 53.2 m 51.1 n 75.5 r |
13.7 a 0.0 b 45.0 c 53.8 e 37.5 f 48.4 g 38.3 h 75.2 i 79.9 j 40.0 k 89.9 l 48.9 m 46.6 n 41.6 o 84.8 p 75.1 q 79.8 r |
|||
PBEPBE | 12.7 a 0.0 b 57.5 c 70.0 e 49.0 f 62.2 g 49.9 h 72.3 i 77.4 j 55.0 k 88.0 l 63.5 m 60.8 n 57.0 o 81.3 p 72.0 q 76.4 r |
|||||||||
Moller Plesset perturbation | MP2 | 4.9 a 0.0 b 42.8 c 68.1 e 48.3 f 48.0 h 76.3 j 56.6 k 87.5 l 66.0 m 64.4 n 66.1 r |
8.7 a 0.0 b 99.4 e 80.6 f 79.7 h 77.7 j 87.5 k 89.2 l 96.3 m 94.9 n 68.7 r |
5.3 a 0.0 b 33.4 c 60.5 e 39.2 f 39.5 h 74.0 j 49.5 k 87.1 l 57.5 m 56.4 n 63.4 r |
9.9 a 0.0 b 87.4 e 67.8 f 67.7 h 77.7 j 76.6 k 91.5 l 83.5 m 82.9 n 68.7 r |
6.2 a 0.0 b 32.6 c 58.3 e 38.7 f 38.2 h 77.1 j 48.7 k 89.3 l 54.9 m 53.8 n 68.0 r |
6.2 a 0.0 b 32.5 c 58.6 e 38.7 f 38.2 h 76.9 j 49.0 k 89.2 l 55.2 m 54.1 n 67.6 r |
13.4 a 0.0 b 62.8 c 85.1 e 64.5 f 71.7 g 64.3 h 81.2 i 84.6 j 73.7 k 95.9 l 78.7 n 74.8 o 80.0 q 77.4 r |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | -2212.4 a 0.0 b -2097.6 f -2085.3 l |
-2711.3 a 0.0 b -2608.3 f -2589.2 l |
-2711.3 a 0.0 b -2608.3 f -2589.2 l |
||
MP2FC// B3LYP/6-31G* | 16.2 a 0.0 b 72.8 f 100.3 l |
|||||
MP2FC// MP2FC/6-31G* | 13.9 a 0.0 b 97.6 l |
-11.3 a 0.0 b 71.6 l |
||||
Coupled Cluster | CCSD// MP2FC/6-31G* | -9.9 a 0.0 b 71.6 l |
||||
CCSD(T)// MP2FC/6-31G* | -10.1 a 0.0 b 71.1 l |
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.