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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 | 78795 | 1,3-Butadiene, 2-methyl- | 38.1 | ![]() |
b | C5H8 | 142290 | Cyclopentene | 0.0 | ![]() |
c | C5H8 | 157404 | Spiropentane | ![]() |
|
d | C5H8 | 185944 | Bicyclo[2.1.0]pentane | ![]() |
|
e | C5H8 | 311751 | Bicyclo[1.1.1]pentane | ![]() |
|
f | C5H8 | 591935 | 1,4-Pentadiene | 63.4 | ![]() |
g | C5H8 | 591957 | 1,2-Pentadiene | 102.3 | ![]() |
h | C5H8 | 591968 | 2,3-Pentadiene | 94.4 | ![]() |
i | C5H8 | 598254 | 1,2-Butadiene, 3-methyl- | 89.8 | ![]() |
j | C5H8 | 627190 | 1-pentyne | ![]() |
|
k | CH3CCCH2CH3 | 627214 | 2-Pentyne | ![]() |
|
l | C5H8 | 693867 | Ethenylcyclopropane | ![]() |
|
m | C5H8 | 1120565 | Cyclobutane, methylene- | 86.7 | ![]() |
n | C5H8 | 1574410 | 1,3-Pentadiene, (Z)- | 44.8 | ![]() |
o | C5H8 | 2004708 | 1,3-Pentadiene, (E)- | 38.1 | ![]() |
composite | G1 | 0.0 b 123.5 d 54.5 f 81.2 l |
---|---|---|
G2MP2 | 0.0 b 118.4 d 56.0 f 79.4 l |
|
G2 | NC NC |
|
G3 | NC NC |
|
G3B3 | 27.2 a 0.0 b 143.7 c 121.2 d 166.9 e 55.5 f 87.9 g 74.3 i 93.0 j 80.9 l 79.9 m 34.6 n |
|
G4 | NC NC NC |
|
CBS-Q | 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 | 0.0 b 176.3 c 113.5 d 158.1 e 195.0 f 215.6 g 201.3 h 200.6 i 159.6 j 169.3 l 99.1 m 169.1 n 169.1 o |
0.0 b 206.8 c 161.2 d 200.2 e 67.2 f 98.5 g 90.9 h 88.1 i 91.0 j 115.3 l 93.5 m 50.1 n 42.5 o |
47.4 a 0.0 b 206.8 c 161.2 d 200.2 e 67.2 f 98.5 g 90.9 h 88.1 i 91.0 j 115.3 l 93.5 m 50.1 n 42.5 o |
29.3 a 0.0 b 177.7 c 163.6 d 228.1 e 53.8 f 91.6 g 80.9 h 79.5 i 95.6 j 97.7 l 87.2 m 31.1 n 23.4 o |
43.5 a 0.0 b 151.8 c 131.3 d 190.0 e 66.6 f 102.9 g 92.3 h 91.1 i 103.3 j 91.2 l 85.5 m 45.7 n 37.7 o |
41.6 a 0.0 b 149.8 c 130.5 d 189.5 e 64.5 f 101.6 g 91.3 h 90.0 i 103.1 j 88.9 l 84.9 m 43.8 n 35.8 o |
34.1 a 0.0 b 152.0 c 133.9 d 193.7 e 54.6 f 97.6 g 87.9 h 86.4 i 98.5 j 84.4 l 83.5 m 36.7 n 29.0 o |
38.4 a 0.0 b 158.6 c 136.6 d 195.2 e 59.5 f 97.6 g 87.3 h 86.2 i 94.9 j 91.3 l 86.3 m 40.9 n 32.8 o |
34.5 a 0.0 b 154.9 c 134.8 d 193.7 e 55.9 f 95.3 g 85.4 h 84.0 i 93.1 j 86.5 l 85.1 m 37.2 n 29.2 o |
38.7 a 0.0 b 149.1 c 130.3 d 188.3 e 63.0 f 96.6 g 86.6 h 84.7 i 96.9 j 87.9 l 84.5 m 42.0 n 33.6 o |
29.4 a 0.0 b 152.3 c 134.7 d 195.1 e 51.0 f 91.9 g 82.2 h 80.3 i 84.1 m 32.6 n 24.7 o |
31.5 a 0.0 b 158.7 c 138.3 d 197.3 e 51.8 f 92.7 g 83.1 h 81.4 i 89.5 j 85.9 l 84.4 m 34.4 n 26.6 o |
36.5 a 0.0 b 156.2 c 134.3 d 192.5 e 58.8 f 99.1 g 89.1 h 87.8 i 102.2 j 88.9 l 86.1 m 38.9 n 30.6 o |
30.1 a 0.0 b 153.4 c 136.0 d 196.8 e 52.0 f 92.5 g 82.8 h 81.2 i 91.8 j 83.7 l 84.8 m 33.0 n 25.0 o |
36.0 a 0.0 b 158.7 c 135.9 d 194.2 e 56.9 f 99.8 g 91.5 h 89.3 i 101.5 j 89.0 l 85.9 m 39.3 n 31.3 o |
29.2 a 0.0 b 154.1 c 136.5 d 197.2 e 50.9 f 91.8 g 82.2 h 80.5 i 83.4 l 84.7 m 32.1 n 24.2 o |
30.1 a 0.0 b 153.4 c 136.0 d 52.0 f 92.5 g 82.8 h 81.2 i 84.8 m 33.0 n 25.0 o |
29.1 a 0.0 b 154.0 c 136.5 d 50.8 f 91.8 g 82.1 h 80.4 i 91.0 j 83.2 l 84.7 m 38.4 n 24.1 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 |
|||
BLYP | 0.0 b 176.5 c 120.1 d 157.5 e 142.0 f 159.5 g 143.9 h 143.7 i 162.4 j 141.3 l 83.8 m 106.0 n 106.0 o |
34.7 a 0.0 b 195.1 c 148.6 d 182.9 e 62.3 f 80.9 g 70.9 h 69.2 i 97.4 j 108.0 l 81.7 m 33.9 n 27.5 o |
34.7 a 0.0 b 195.1 c 148.6 d 182.9 e 62.3 f 80.9 g 70.9 h 69.2 i 97.4 j 108.0 l 81.7 m 33.9 n 27.5 o |
11.6 a 0.0 b 164.0 c 148.7 d 205.2 e 46.0 f 66.8 g 54.4 h 53.2 i 94.1 j 86.9 l 75.7 m 11.6 n 4.6 o |
21.2 a 0.0 b 142.4 c 125.3 d 177.9 e 55.7 f 72.9 g 60.1 h 58.8 i 101.1 j 81.2 l 74.0 m 29.9 n 14.7 o |
20.6 a 0.0 b 142.2 c 125.2 d 177.8 e 54.4 f 73.0 g 60.8 h 59.5 i 101.2 j 80.0 l 74.0 m 20.9 n 13.8 o |
14.7 a 0.0 b 140.5 c 126.8 d 181.2 e 45.3 f 68.2 g 56.0 h 55.0 i 93.8 j 74.4 l 71.9 m 14.7 n 7.7 o |
18.3 a 0.0 b 146.7 c 131.3 d 188.6 e 48.2 f 66.6 g 53.8 h 53.4 i 88.0 j 80.2 l 75.1 m 17.6 n 10.4 o |
15.0 a 0.0 b 143.4 c 129.5 d 186.9 e 44.9 f 65.5 g 53.3 h 52.6 i 87.3 j 75.9 l 74.1 m 14.4 n 7.5 o |
18.3 a 0.0 b 138.9 c 125.0 d 179.3 e 68.7 g 56.5 h 54.7 i 95.2 j 78.1 l 72.9 m 19.6 n 12.5 o |
NC NC NC NC |
20.8 a 0.0 b 146.7 c 126.3 d 179.8 e 52.0 f 75.4 g 63.2 i 101.9 j 80.5 l 74.9 m 20.3 n |
0.0 b 130.1 d 189.4 e 40.5 f 85.3 j 71.8 l 73.3 m 10.0 n |
18.2 a 0.0 b 142.1 c 126.4 d 183.7 e 48.2 f 74.2 g 63.5 h 61.6 i 74.0 m 11.9 o |
0.0 b 130.1 d 40.5 f 73.3 m 10.0 n |
||||
B1B95 | 140.0 a 0.0 b 154.2 c 95.9 d 120.2 e 172.4 f 189.6 g 174.2 h 173.6 i 179.9 j 144.5 l 86.9 m 137.9 n 132.5 o |
62.8 a 0.0 b 179.9 c 127.6 d 152.0 e 91.3 f 109.9 g 103.3 h 99.9 i 125.5 j 117.3 l 88.7 m 69.8 n 60.4 o |
62.8 a 0.0 b 179.9 c 127.6 d 152.0 e 91.3 f 109.9 g 103.3 h 99.9 i 125.5 j 117.3 l 88.7 m 69.8 n 60.4 o |
41.2 a 0.0 b 145.8 c 126.6 d 176.1 e 76.1 f 98.0 g 86.9 h 84.9 i 125.3 j 97.8 l 80.4 m 50.3 n 38.2 o |
53.4 a 0.0 b 119.6 c 98.2 d 139.2 e 87.7 f 106.2 g 95.2 h 93.2 i 127.7 j 85.4 l 79.1 m 57.1 n 50.7 o |
50.2 a 0.0 b 118.4 c 98.0 d 170.3 e 84.5 f 103.7 g 92.9 h 90.8 i 158.9 j 116.5 l 78.2 m 88.2 n 47.3 o |
45.4 a 0.0 b 117.9 c 99.7 d 144.1 e 77.2 f 100.3 g 89.9 h 87.9 i 124.9 j 81.7 l 76.5 m 53.1 n 42.7 o |
49.2 a 0.0 b 125.3 c 103.4 d 149.0 e 80.5 f 99.9 g 89.3 h 87.5 i 121.3 j 88.5 l 80.0 m 57.1 n 45.8 o |
45.2 a 0.0 b 121.5 c 101.6 d 147.2 e 76.9 f 98.1 g 87.9 h 85.8 i 120.2 j 83.8 l 78.6 m 53.3 n 42.3 o |
49.3 a 0.0 b 115.7 c 96.7 d 139.1 e 84.3 f 100.6 g 90.0 h 87.4 i 124.0 j 83.7 l 77.1 m 56.6 n 46.9 o |
NC NC NC NC |
49.5 a 0.0 b 123.0 c 99.2 d 141.4 e 82.4 f 105.3 g 95.1 h 93.3 i 130.3 j 85.8 l 78.7 m 55.8 n 46.5 o |
45.2 a 0.0 b 120.0 c 101.6 d 146.5 e 76.7 f 99.0 g 89.1 h 86.7 i 116.8 j 78.7 l 79.4 m 48.3 n 42.0 o |
49.7 a 0.0 b 121.6 c 99.6 d 142.8 e 81.3 f 106.8 g 94.9 i 127.1 j 82.0 l 78.9 m |
44.4 a 0.0 b 101.7 d 146.5 e 86.4 i 116.3 j 78.2 l 79.2 m 55.9 n 41.5 o |
45.2 a 0.0 b 120.0 c 101.6 d 76.7 f 99.0 g 89.1 h 86.7 i 79.4 m 56.5 n 42.0 o |
|||
B3LYP | 0.0 b 175.5 c 115.6 d 154.0 e 161.1 f 179.3 g 164.3 h 163.6 i 171.2 j 150.6 l 89.0 m 127.3 n 127.3 o |
0.0 b 195.6 c 147.7 d 183.1 e 73.0 f 94.0 g 85.1 h 82.7 i 105.9 j 113.3 l 86.9 m 47.2 n 47.2 o |
46.6 a 0.0 b 195.6 c 147.7 d 183.1 e 73.0 f 94.0 g 85.1 h 82.7 i 105.9 j 113.3 l 86.9 m 47.2 n 40.8 o |
24.9 a 0.0 b 164.5 c 147.8 d 206.1 e 57.8 f 81.7 g 70.0 h 68.3 i 104.3 j 93.0 l 80.5 m 25.9 n 19.0 o |
35.4 a 0.0 b 141.4 c 122.0 d 175.9 e 68.2 f 88.5 g 76.6 h 74.8 i 111.3 j 86.8 l 78.8 m 37.0 n 29.9 o |
34.4 a 0.0 b 140.7 c 121.7 d 175.7 e 66.6 f 88.3 g 76.9 h 75.1 i 111.4 j 85.3 l 78.7 m 35.8 n 28.8 o |
NC NC NC NC NC NC NC NC NC NC NC NC NC |
31.5 a 0.0 b 146.6 c 128.1 d 185.8 e 60.5 f 82.2 g 70.5 h 69.4 i 99.0 j 86.0 l 80.1 m 32.3 n 25.2 o |
27.9 a 0.0 b 143.0 c 126.4 d 184.2 e 56.9 f 80.8 g 69.7 h 68.3 i 98.1 j 81.4 l 79.0 m 28.8 n 21.9 o |
31.5 a 0.0 b 137.9 c 121.7 d 176.8 e 83.3 g 72.0 h 69.7 i 104.8 j 83.3 l 77.6 m 33.9 n 26.8 o |
22.9 a 0.0 b 139.5 c 126.0 d 185.4 e 77.7 g 66.7 h 64.8 i 78.0 m 17.4 o |
24.6 a 0.0 b 145.2 c 129.6 d 188.7 e 52.6 f 78.5 g 67.4 h 66.0 i 96.1 j 79.9 l 78.8 m 25.4 n 18.7 o |
33.6 a 0.0 b 145.7 c 123.5 d 178.1 e 63.7 f 89.8 g 79.2 h 77.7 i 111.9 j 85.9 l 79.8 m 34.4 n 27.4 o |
23.4 a 0.0 b 140.6 c 127.0 d 186.7 e 52.8 f 77.9 g 66.8 h 65.2 i 96.3 j 77.6 l 78.3 m 24.5 n 17.6 o |
30.6 a 0.0 b 142.9 c 124.3 d 182.0 e 59.8 f 88.6 g 78.9 h 76.4 i 109.2 j 82.1 l 78.9 m 32.6 n 25.8 o |
22.8 a 0.0 b 140.9 c 127.2 d 187.0 e 51.9 f 77.7 g 66.7 h 65.0 i 95.9 j 77.1 l 78.3 m 32.2 n 17.1 o |
23.4 a 0.0 b 140.6 c 127.0 d 52.8 f 77.9 g 66.8 h 65.2 i 78.3 m 24.5 n 17.6 o |
||
B3LYPultrafine | NC NC |
35.4 a 0.0 b 141.3 c 122.0 d 175.9 e 68.1 f 88.5 g 76.5 h 74.9 i 111.2 j 86.8 l 78.8 m 37.0 n 29.9 o |
NC NC |
NC NC NC NC NC NC |
NC NC |
NC NC |
NC NC |
23.4 a 0.0 b 140.5 c 127.0 d 186.7 e 52.7 f 77.9 g 65.3 i 77.5 l 24.5 n 17.5 o |
NC NC |
22.7 a 0.0 b 140.8 c 127.2 d 187.0 e 51.8 f 77.7 g 66.6 h 65.1 i 95.8 j 77.0 l 78.2 m 23.8 n 17.0 o |
|||||||||
B3PW91 | 146.9 a 0.0 b 165.8 c 105.5 d 140.5 e 173.5 f 191.0 g 175.1 h 174.8 i 183.7 j 152.1 l 89.6 m 139.2 n 139.1 o |
64.3 a 0.0 b 187.2 c 135.2 d 165.0 e 91.0 f 110.9 g 102.4 h 99.8 i 123.5 j 117.6 l 89.5 m 65.4 n 59.1 o |
64.3 a 0.0 b 187.2 c 135.2 d 165.0 e 91.0 f 110.9 g 102.4 h 99.8 i 123.5 j 117.6 l 89.5 m 65.4 n 59.1 o |
42.4 a 0.0 b 154.3 c 135.3 d 189.0 e 75.1 f 97.4 g 85.6 h 84.1 i 120.4 j 96.5 l 82.0 m 43.1 n 36.3 o |
53.1 a 0.0 b 129.1 c 108.0 d 157.3 e 85.5 f 104.2 g 92.1 h 90.5 i 127.3 j 89.3 l 79.9 m 54.3 n 47.3 o |
51.8 a 0.0 b 128.2 c 107.6 d 157.1 e 83.9 f 103.8 g 92.1 h 90.5 i 127.3 j 87.7 l 79.8 m 52.8 n 45.9 o |
47.2 a 0.0 b 127.7 c 109.2 d 159.9 e 76.8 f 100.7 g 89.4 h 87.9 i 122.7 j 83.5 l 78.4 m 48.2 n 41.5 o |
50.1 a 0.0 b 134.8 c 113.4 d 165.4 e 79.4 f 99.6 g 88.1 h 86.9 i 117.7 j 89.4 l 81.6 m 50.8 n 43.9 o |
46.2 a 0.0 b 131.1 c 111.6 d 163.7 e 75.8 f 97.9 g 86.8 h 85.3 i 116.8 j 84.7 l 80.3 m 47.1 n 40.4 o |
49.7 a 0.0 b 126.4 c 107.4 d 157.6 e 100.1 g 88.5 h 86.4 i 121.7 j 86.4 l 79.0 m 51.7 n 44.6 o |
NC NC NC NC |
51.4 a 0.0 b 133.2 c 109.4 d 159.1 e 81.6 f 105.4 g 94.2 h 92.9 i 128.6 j 88.8 l 80.8 m 51.8 n 44.9 o |
43.2 a 0.0 b 129.1 c 112.2 d 166.3 e 73.3 f 95.9 g 84.6 h 83.0 i 115.4 j 82.0 l 80.0 m 44.2 n 37.4 o |
49.3 a 0.0 b 131.4 c 110.1 d 162.2 e 79.1 f 104.9 g 94.9 h 92.5 i 80.4 m 44.3 o |
43.2 a 0.0 b 129.1 c 112.2 d 73.3 f 95.9 g 84.6 h 83.0 i 80.0 m 44.2 n 37.4 o |
||||
mPW1PW91 | 153.9 a 0.0 b 166.0 c 103.4 d 137.6 e 180.8 f 198.5 g 183.4 h 182.6 i 188.7 j 155.7 l 91.6 m 146.8 n 146.7 o |
69.7 a 0.0 b 187.8 c 133.7 d 157.9 e 92.0 f 117.2 g 109.8 h 106.5 i 124.1 j 115.8 l 91.7 m 67.0 n 65.6 o |
79.6 a 0.0 b 187.7 c 133.8 d 162.4 e 96.5 f 117.0 g 109.6 h 106.3 i 128.6 j 120.3 l 91.5 m 71.6 n 71.6 o |
47.6 a 0.0 b 154.7 c 134.1 d 186.9 e 80.4 f 103.6 g 92.5 h 90.5 i 125.4 j 99.2 l 83.9 m 49.0 n 42.3 o |
58.6 a 0.0 b 129.2 c 106.2 d 150.1 e 86.5 f 110.7 g 99.4 h 97.3 i 127.9 j 87.3 l 81.8 m 55.9 n 53.7 o |
57.2 a 0.0 b 128.2 c 105.7 d 149.9 e 84.8 f 110.1 g 99.3 h 97.1 i 127.8 j 85.6 l 81.6 m 54.3 n 52.2 o |
52.2 a 0.0 b 127.9 c 107.5 d 152.9 e 77.4 f 106.9 g 96.3 h 94.3 i 123.2 j 81.4 l 80.1 m 49.5 n 47.5 o |
55.5 a 0.0 b 135.0 c 111.5 d 157.8 e 80.5 f 106.0 g 95.2 h 93.5 i 118.7 j 87.6 l 83.4 m 52.5 n 50.1 o |
51.3 a 0.0 b 131.1 c 109.7 d 160.5 e 81.1 f 104.1 g 93.7 h 91.6 i 122.0 j 87.2 l 82.0 m 53.0 n 46.4 o |
55.0 a 0.0 b 126.4 c 105.5 d 154.6 e 106.3 g 95.5 h 92.9 i 126.7 j 88.9 l 80.9 m 57.6 n 50.7 o |
NC NC NC NC |
56.4 a 0.0 b 133.4 c 107.6 d 151.7 e 82.2 f 111.4 g 101.0 h 99.1 i 128.9 j 86.6 l 82.6 m 52.8 n 50.8 o |
43.8 a 0.0 b 124.9 c 110.3 d 158.8 e 74.1 f 97.6 g 87.1 h 84.9 i 116.1 j 80.1 l 81.8 m 45.6 n 38.9 o |
54.2 a 0.0 b 131.8 c 108.5 d 159.3 e 84.1 f 110.8 g 101.4 h 98.5 i 131.5 j 88.8 l 82.0 m 50.1 o |
NC NC |
43.8 a 0.0 b 124.9 c 110.3 d 74.1 f 97.6 g 87.1 h 84.9 i 81.8 m 50.1 n 38.9 o |
|||
M06-2X | NC NC NC NC |
NC NC NC |
61.3 a 0.0 b 179.4 c 134.1 d 166.9 e 87.3 f 107.6 g 103.6 h 102.8 i 115.6 j 112.1 l 92.7 m 71.1 n 61.2 o |
NC NC NC NC |
49.1 a 0.0 b 119.3 c 102.6 d 153.3 e 81.5 f 101.5 g 95.9 h 90.8 i 115.2 j 80.8 l 82.7 m 55.1 n 49.5 o |
NC NC NC NC |
NC NC NC NC |
NC 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 | 135.3 a 0.0 b 164.1 c 104.9 d 137.3 e 164.3 f 180.7 g 165.3 h 164.6 i 185.3 j 145.9 l 86.9 m 126.2 n 126.1 o |
0.0 b 185.0 c 131.1 d 156.3 e 90.6 f 107.3 g 99.3 h 96.2 i 125.2 j 116.1 l 87.2 m 61.6 n 61.7 o |
60.9 a 0.0 b 185.0 c 131.1 d 156.3 e 90.6 f 107.3 g 99.3 h 96.2 i 125.2 j 116.1 l 87.2 m 61.6 n 56.0 o |
36.8 a 0.0 b 151.5 c 131.4 d 180.6 e 72.9 f 91.4 g 80.0 h 78.0 i 119.7 j 93.6 l 79.6 m 37.4 n 31.1 o |
47.0 a 0.0 b 126.5 c 105.4 d 150.7 e 83.1 f 97.8 g 86.1 h 83.9 i 126.9 j 86.5 l 77.4 m 48.1 n 41.6 o |
46.0 a 0.0 b 125.9 c 105.1 d 150.6 e 81.6 f 97.6 g 86.4 h 84.2 i 126.9 j 85.0 l 77.3 m 46.9 n 40.5 o |
41.2 a 0.0 b 124.6 c 106.6 d 153.6 e 73.7 f 93.8 g 82.7 h 80.7 i 121.0 j 80.2 l 75.5 m 42.0 n 35.6 o |
45.0 a 0.0 b 131.4 c 110.3 d 158.9 e 77.2 f 93.3 g 81.9 h 80.4 i 116.8 j 86.4 l 78.8 m 45.4 n 38.8 o |
41.2 a 0.0 b 127.9 c 108.6 d 157.2 e 73.6 f 91.9 g 80.9 h 79.0 i 116.1 j 81.9 l 77.4 m 41.8 n 35.5 o |
44.6 a 0.0 b 123.4 c 104.3 d 150.9 e 94.9 g 83.8 h 81.1 i 122.4 j 83.7 l 76.3 m 46.5 n 40.0 o |
NC NC NC NC |
46.1 a 0.0 b 130.4 c 106.1 d 151.8 e 79.4 f 99.8 g 89.2 h 87.4 i 128.3 j 85.8 l 78.1 m 46.3 n 39.9 o |
38.0 a 0.0 b 125.8 c 109.0 d 159.4 e 70.8 f 89.8 g 78.9 h 76.7 i 114.6 j 78.9 l 77.1 m 38.9 n 32.5 o |
43.7 a 0.0 b 127.0 c 106.4 d 155.3 e 76.2 f 98.8 g 89.1 h 86.2 i 125.7 j 82.2 l 77.0 m 54.4 n 39.0 o |
NC NC |
38.0 a 0.0 b 125.8 c 109.0 d 70.8 f 89.8 g 78.9 h 76.7 i 77.1 m 47.9 n 32.5 o |
|||
PBEPBEultrafine | NC NC |
47.0 a 0.0 b 126.5 c 105.4 d 150.7 e 83.0 f 97.8 g 86.0 h 83.9 i 86.4 l 77.3 m 48.0 n 41.6 o |
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 |
61.4 a 0.0 b 127.0 c 103.3 d 150.2 e 94.5 f 113.7 g 102.8 h 100.4 i 92.3 l 82.5 m 63.6 n 57.0 o |
NC NC NC |
NC 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 |
68.9 a 0.0 b 186.4 c 133.0 d 161.5 e 97.0 f 116.9 g 109.7 h 106.0 i 129.1 j 119.8 l 92.2 m 78.0 n 65.3 o |
NC NC NC NC |
NC NC NC NC |
57.9 a 0.0 b 127.1 c 104.7 d 152.7 e 91.6 f 110.7 g 99.7 h 97.2 i 133.0 j 90.9 l 82.4 m 60.1 n 53.5 o |
NC NC NC NC |
51.5 a 0.0 b 125.6 c 106.0 d 155.5 e 82.3 f 106.8 g 96.5 h 94.1 i 84.8 l 80.7 m 47.3 o |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
47.0 a 0.0 b 126.7 c 108.5 d 160.9 e 78.5 f 101.7 g 91.5 h 88.9 i 120.6 j 83.0 l 81.9 m 57.9 n 42.9 o |
NC NC NC |
NC NC |
||||
TPSSh | NC NC |
NC NC |
NC NC |
46.9 a 0.0 b 123.7 c 103.6 d 144.8 e 80.4 f 99.6 g 88.0 h 86.4 i 124.3 j 83.6 l 77.5 m 56.2 n 41.6 o |
NC NC |
41.0 a 0.0 b 122.5 c 104.8 d 147.2 e 71.4 f 96.2 g 85.2 h 83.9 i 119.6 j 77.7 l 75.9 m 50.7 n 35.8 o |
NC NC |
43.8 a 0.0 b 121.0 c 102.8 d 144.6 e 77.9 f 95.5 g 84.0 h 82.3 i 118.5 j 76.4 m 53.9 n 39.2 o |
NC NC |
NC NC |
37.4 a 0.0 b 124.2 c 107.7 d 152.9 e 68.5 f 91.7 g 80.7 h 79.1 i 112.7 j 76.8 l 77.4 m 47.3 n 32.1 o |
NC NC |
NC NC |
||||||
wB97X-D | 65.0 a 0.0 b 188.0 c 134.9 d 164.9 e 89.9 f 113.0 g 108.2 h 103.0 i 119.4 j 117.8 l 88.4 m 73.9 n 64.0 o |
55.3 a 0.0 b 135.1 c 108.5 d 154.3 e 85.8 f 108.6 g 100.3 h 96.3 i 125.5 j 92.7 l 79.6 m 66.0 n 54.3 o |
48.9 a 0.0 b 134.3 c 110.2 d 157.2 e 76.4 f 104.6 g 97.0 h 92.9 i 120.3 j 86.9 l 78.1 m 60.0 n 48.0 o |
47.2 a 0.0 b 137.5 c 112.1 d 160.3 e 75.1 f 101.1 g 93.9 h 89.6 i 113.5 j 87.9 l 79.5 m 58.2 n 46.5 o |
45.4 a 0.0 b 139.3 c 115.0 d 164.6 e 72.1 f 99.3 g 91.8 h 87.8 i 111.7 j 86.8 l 79.5 m 56.1 n 44.3 o |
48.9 a 0.0 b 134.3 c 110.2 d 167.6 e 76.4 f 104.6 g 97.0 h 92.9 i 120.3 j 86.9 l 78.1 m 60.0 n 48.0 o |
44.0 a 0.0 b 135.3 c 112.3 d 162.3 e 72.1 f 98.9 g 91.3 h 87.1 i 112.0 j 84.7 l 79.1 m 55.6 n 43.0 o |
43.4 a 0.0 b 135.5 c 112.3 d 71.5 f 98.7 g 91.1 h 86.9 i 111.6 j 84.4 l 78.9 m 55.3 n 42.6 o |
|||||||||||
B97D3 | 40.5 a 0.0 b 198.8 c 148.1 d 180.2 e 70.8 f 91.7 g 85.6 h 81.2 i 109.8 j 113.0 l 87.0 m 50.9 n 38.0 o |
27.9 a 0.0 b 137.6 c 120.6 d 174.4 e 64.8 f 83.7 g 74.4 h 70.5 i 112.4 j 82.7 l 78.3 m 39.5 n 25.4 o |
22.1 a 0.0 b 136.2 c 122.0 d 177.2 e 55.6 f 80.2 g 71.3 h 67.6 i 107.0 j 76.7 l 76.7 m 33.8 n 19.5 o |
22.3 a 0.0 b 139.1 c 124.1 d 180.8 e 55.7 f 78.2 g 69.5 h 65.8 i 102.2 j 78.5 l 78.5 m 33.6 n 19.4 o |
17.7 a 0.0 b 134.8 c 123.2 d 181.4 e 51.0 f 74.8 g 66.1 h 62.0 i 99.3 j 73.4 l 77.2 m 29.7 n 15.2 o |
19.0 a 0.0 b 142.6 c 127.9 d 185.7 e 51.5 f 75.3 g 66.6 h 63.0 i 99.3 j 77.5 l 78.3 m 30.3 n 16.1 o |
18.0 a 0.0 b 135.9 c 124.3 d 182.9 e 51.6 f 74.6 g 65.8 h 62.1 i 99.3 j 74.4 l 77.4 m 29.6 n 15.1 o |
17.4 a 0.0 b 136.0 c 124.5 d 183.3 e 50.8 f 74.4 g 65.7 h 61.9 i 98.9 j 73.9 l 77.4 m 29.2 n 14.8 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 | 124.8 a 0.0 b 204.9 c 139.4 d 169.2 e 148.9 f 179.3 g 164.7 h 162.8 i 87.0 j 160.2 l 97.9 m 122.7 n 122.7 o |
0.0 b 205.8 c 160.1 d 185.4 e 67.6 f 98.7 g 92.0 h 84.1 i 68.7 j 117.6 l 93.2 m 50.6 n 50.6 o |
43.9 a 0.0 b 205.8 c 160.1 d 185.4 e 67.6 f 98.7 g 92.0 h 84.1 i 68.7 j 117.6 l 93.2 m 50.6 n 44.3 o |
26.2 a 0.0 b 174.4 c 159.3 d 209.0 e 55.6 f 91.2 g 80.9 h 73.6 i 70.9 j 99.0 l 87.5 m 32.9 n 26.3 o |
53.8 a 0.0 b 136.4 c 114.0 d 159.9 e 83.8 f 115.7 g 106.3 h 100.9 i 105.0 j 92.1 l 88.6 m 64.1 n 52.8 o |
53.6 a 0.0 b 136.6 c 113.9 d 157.1 e 83.8 f 116.6 g 107.7 h 102.1 i 107.0 j 92.0 l 89.3 m 59.9 n 53.2 o |
NC NC NC NC |
54.5 a 0.0 b 141.6 c 115.9 d 158.7 e 82.1 f 114.4 g 105.9 h 100.7 i 101.0 j 93.6 l 89.5 m 65.5 n 54.4 o |
52.9 a 0.0 b 140.1 c 114.1 d 152.8 e 81.4 f 114.0 g 106.2 h 100.7 i 101.5 j 91.3 l 89.0 m 59.6 n 53.5 o |
55.1 a 0.0 b 136.1 c 107.6 d 145.9 e 88.6 f 114.8 g 100.7 i 104.6 j 92.4 l 87.3 m 63.0 n 56.7 o |
44.4 a 0.0 b 144.3 c 121.0 d 163.8 e 73.6 f 110.2 g 102.3 h 96.4 i 100.2 j 88.4 l 89.6 m 51.6 n 46.8 o |
51.7 a 0.0 b 145.4 c 115.5 d 152.7 e 81.6 f 116.9 g 109.1 h 103.6 i 108.2 j 94.2 l 89.4 m 58.1 n 51.8 o |
46.5 a 0.0 b 112.5 d 153.9 e 78.4 f 98.0 i 102.1 j 88.0 l 88.6 m 54.2 n 48.7 o |
NC NC NC NC NC NC NC |
45.8 a 0.0 b 113.1 d 154.5 e 97.2 i 101.7 j 88.2 l 88.5 m 61.2 n 48.7 o |
0.0 b 112.5 d 78.4 f 88.6 m 54.2 n |
||
MP2=FULL | NC NC NC NC |
0.0 b 159.9 d 185.1 e 67.9 f 68.9 j 117.6 l 93.2 m 50.8 n |
0.0 b 159.9 d 185.1 e 67.9 f 68.9 j 117.6 l 93.2 m 50.8 n |
0.0 b 159.0 d 208.4 e 55.9 f 71.0 j 98.9 l 87.5 m 33.1 n |
54.2 a 0.0 b 135.8 c 113.1 d 158.5 e 84.5 f 115.8 g 106.5 h 100.9 i 105.2 j 92.0 l 88.7 m 60.3 n 53.4 o |
54.0 a 0.0 b 135.8 c 112.9 d 155.6 e 84.5 f 116.7 g 107.8 h 102.0 i 107.1 j 91.8 l 89.4 m 60.5 n 53.8 o |
45.7 a 0.0 b 134.8 c 114.9 d 160.2 e 73.9 f 112.5 g 103.3 h 97.2 i 104.8 j 84.5 l 87.4 m 52.7 n 46.5 o |
55.4 a 0.0 b 140.2 c 114.7 d 157.8 e 83.3 f 106.5 h 101.1 i 101.9 j 93.4 l 89.6 m 61.7 n 55.3 o |
53.9 a 0.0 b 138.6 c 112.8 d 151.8 e 82.6 f 114.8 g 106.9 h 101.2 i 102.2 j 91.0 l 89.2 m 60.7 n 54.6 o |
NC NC NC NC |
NC NC NC NC |
0.0 b 115.0 d 152.3 e 82.0 f 108.1 j 93.9 l 89.4 m 58.3 n |
46.7 a 0.0 b 109.2 d 150.5 e 79.7 f 98.4 i 103.9 j 86.1 l 88.7 m 54.7 n 48.7 o |
NC NC NC |
NC NC |
0.0 b 79.7 f 88.7 m 54.7 n |
|||
MP3 | 51.8 a 0.0 b 143.4 c 120.1 d 173.1 e 78.6 f 111.4 g 103.1 h 99.2 i 116.8 j 93.5 l 88.0 m 56.8 n 49.8 o |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||||||||
MP3=FULL | 52.1 a 0.0 b 142.9 c 119.3 d 171.7 e 79.3 f 111.4 g 103.2 h 99.1 i 116.9 j 93.4 l 88.1 m 61.3 n 50.3 o |
43.8 a 0.0 b 142.3 c 121.2 d 173.2 e 68.9 f 108.4 g 100.1 h 95.6 i 115.6 j 86.3 l 86.9 m 54.3 n 43.4 o |
NC NC |
NC NC |
|||||||||||||||
MP4 | NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||||||
MP4=FULL | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||||||||
B2PLYP | NC NC |
NC NC |
NC NC |
NC NC |
41.9 a 0.0 b 143.3 c 121.5 d 172.1 e 73.2 f 98.9 g 88.1 h 85.0 i 90.2 l 83.3 m 51.8 n 38.3 o |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
30.8 a 0.0 b 144.0 c 124.3 d 177.3 e 60.8 f 89.9 g 80.4 h 77.1 i 82.4 l 82.9 m 28.2 o |
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 |
||||
B2PLYP=FULLultrafine | 0.0 b 171.7 e |
||||||||||||||||||
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 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 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 b 163.8 d 190.0 e 58.8 f 80.4 j 117.6 l 89.0 m 44.3 n |
0.0 b 163.8 d 190.0 e 58.8 f 80.4 j 117.6 l 89.0 m 44.3 n |
0.0 b 164.1 d 214.9 e 46.0 f 83.4 j 99.1 l 83.6 m 26.2 n |
46.7 a 0.0 b 123.4 d 174.1 e 71.9 f 105.4 g 108.6 j 92.6 l 85.6 m 51.6 n 44.7 o |
46.3 a 0.0 b 146.6 c 123.0 d 171.0 e 71.8 f 106.4 g 94.2 i 110.3 j 92.0 l 86.2 m 51.5 n 44.8 o |
39.4 a 0.0 b 145.5 c 124.4 d 174.5 e 62.7 f 90.1 i 107.2 j 85.7 l 84.4 m 45.0 n 38.7 o |
0.0 b 125.1 d 173.0 e 71.2 f 104.0 j 94.3 l 86.4 m 53.5 n |
46.7 a 0.0 b 149.2 c 166.8 e 93.2 i 103.9 j 91.8 l 52.4 n 46.0 o |
NC NC NC NC |
NC NC NC NC |
0.0 b 124.5 d 167.1 e 110.9 j 94.0 l 86.1 m 50.0 n |
NC NC |
NC NC NC |
|||||
QCISD(T) | NC NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
|||||||||||||||
QCISD(T)=FULL | NC NC |
NC NC |
|||||||||||||||||
Coupled Cluster | CCD | 0.0 b 162.3 d 189.7 e 61.6 f 82.7 j 118.3 l 47.1 n |
0.0 b 162.3 d 189.7 e 61.6 f 82.7 j 118.3 l 89.4 m 47.1 n |
0.0 b 162.0 d 214.2 e 49.4 f 86.0 j 99.7 l 84.0 m 29.5 n |
49.8 a 0.0 b 143.9 c 120.9 d 172.7 e 75.0 f 108.4 g 100.0 h 96.2 i 111.2 j 92.7 l 86.0 m 58.3 n 47.6 o |
0.0 b 120.5 d 169.5 e 75.2 f 113.5 j 92.5 l 86.9 m 54.9 n |
0.0 b 122.3 d 173.4 e 65.7 f 110.3 j 86.1 l 85.2 m 48.0 n |
0.0 b 122.8 d 171.8 e 73.5 f 106.2 j 94.0 l 86.8 m 55.7 n |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
0.0 b 122.3 d 165.7 e 113.3 j 94.1 l 86.6 m 52.7 n |
NC NC |
NC NC NC |
|||||
CCSD | NC NC NC NC NC |
NC NC NC |
NC NC |
||||||||||||||||
CCSD=FULL | NC NC |
NC NC |
NC NC |
NC NC |
|||||||||||||||
CCSD(T) | NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
|||||||||||||||
CCSD(T)=FULL | 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 41.0 a 0.0 b 182.9 c 152.5 d 209.6 e 66.1 f 120.7 g 108.6 h 109.7 i 129.1 j 101.9 l 87.2 m 43.0 n 35.5 o |
56.3 a 0.0 b 160.9 c 121.4 d 168.1 e 78.9 f 131.7 g 119.4 h 120.6 i 138.9 j 97.1 l 88.1 m 58.7 n 50.8 o |
35.5 a 0.0 b 183.7 c 159.0 d 217.2 e 59.6 f 101.2 g 90.8 h 89.3 i 97.7 j 102.1 l 83.9 m 38.8 n 31.5 o |
43.4 a 0.0 b 163.5 c 134.3 d 186.0 e 64.4 f 104.8 g 94.4 h 93.0 i 99.4 j 95.5 l 84.7 m 46.9 n 39.1 o |
29.9 a 0.0 b 183.1 c 164.2 d 228.6 e 55.1 f 97.5 g 87.1 h 84.8 i 95.0 j 102.0 l 83.0 m 33.1 n 26.4 o |
30.3 a 0.0 b 183.0 c 163.9 d 227.5 e 55.7 f 97.6 g 87.3 h 84.9 i 94.4 j 102.2 l 82.9 m 33.7 n 27.0 o |
29.3 a 0.0 b 153.7 c 136.5 d 197.8 e 51.0 f 91.8 g 82.2 h 80.5 i 91.2 j 83.3 l 84.7 m 38.4 n 24.2 o |
||
density functional | B1B95 | 58.1 a 0.0 b 141.2 c 107.6 d 93.0 f 126.5 g 114.0 h 114.7 i 79.2 m 60.3 n 53.9 o |
69.6 a 0.0 b 119.8 c 81.2 d 104.5 f 134.9 g 122.2 h 122.7 i 79.5 m 73.0 n 66.5 o |
|||||||
B3LYP | 35.5 a 0.0 b 166.8 c 132.9 d 179.0 e 68.9 f 106.7 g 94.4 h 94.5 i 130.4 j 94.7 l 78.5 m 37.0 n 30.3 o |
45.8 a 0.0 b 148.4 c 110.8 d 153.2 e 78.6 f 113.8 g 100.9 h 100.8 i 138.5 j 90.0 l 79.7 m 47.9 n 40.9 o |
29.6 a 0.0 b 170.8 c 142.8 d 192.9 e 61.3 f 89.9 g 78.5 h 77.1 i 108.3 j 96.5 l 77.0 m 32.1 n 25.5 o |
35.9 a 0.0 b 152.8 c 123.9 d 171.4 e 66.1 f 91.2 g 79.5 h 77.9 i 109.2 j 90.5 l 78.4 m 38.6 n 31.8 o |
24.9 a 0.0 b 165.3 c 143.1 d 196.6 e 59.6 f 88.5 g 76.9 h 73.5 i 105.3 j 94.7 l 73.9 m 28.3 n 22.5 o |
24.7 a 0.0 b 165.0 c 143.0 d 196.4 e 59.4 f 88.4 g 76.8 h 73.4 i 105.1 j 94.5 l 73.8 m 28.1 n 22.3 o |
23.5 a 0.0 b 140.6 c 127.1 d 187.5 e 52.8 f 78.3 g 67.1 h 65.6 i 97.0 j 77.6 l 78.6 m 33.0 n 17.8 o |
|||
PBEPBE | 37.8 a 0.0 b 125.4 c 108.9 d 160.0 e 70.6 f 89.9 g 78.9 h 76.8 i 115.0 j 78.6 l 77.2 m 48.0 n 32.5 o |
|||||||||
Moller Plesset perturbation | MP2 | 33.1 a 0.0 b 173.6 c 146.4 d 190.8 e 65.6 f 112.2 g 104.0 h 95.9 i 94.3 j 96.8 l 83.9 m 42.1 n 35.5 o |
63.9 a 0.0 b 141.5 c 102.1 d 135.8 e 95.9 f 139.9 g 131.1 h 125.4 i 131.4 j 94.7 l 87.5 m 71.7 n 65.1 o |
27.2 a 0.0 b 174.8 c 150.3 d 196.2 e 57.5 f 97.8 g 89.3 h 81.2 i 76.9 j 95.9 l 83.9 m 36.9 n 31.3 o |
52.8 a 0.0 b 145.2 c 113.1 d 151.3 e 82.3 f 119.0 g 110.3 h 103.7 i 107.3 j 93.6 l 86.8 m 61.8 n 55.9 o |
24.3 a 0.0 b 179.5 c 158.5 d 207.2 e 53.6 f 91.6 g 83.9 h 76.2 i 66.7 j 98.1 l 86.0 m 33.3 n 28.1 o |
24.3 a 0.0 b 179.6 c 158.3 d 206.2 e 53.7 f 91.6 g 83.9 h 76.0 i 66.2 j 98.2 l 85.8 m 33.5 n 28.3 o |
46.7 a 0.0 b 139.5 c 112.1 d 153.6 e 78.5 f 111.3 g 104.6 h 98.2 i 103.1 j 87.5 l 88.3 m 61.7 n 49.1 o |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 53.7 a 0.0 b 143.4 c 113.8 d 2352.1 f 117.6 g 104.0 i 89.0 m 66.2 n |
47.8 a 0.0 b 138.3 c 111.7 d 528.0 f 110.6 g 97.2 i 88.5 m |
47.8 a 0.0 b 138.3 c 111.7 d 528.0 f 110.6 g 97.2 i 88.5 m |
||
MP2FC// B3LYP/6-31G* | 52.3 a 0.0 b 143.8 c 114.3 d 81.9 f 117.6 g 104.4 i 89.6 m |
|||||
MP2FC// MP2FC/6-31G* | 43.8 a 0.0 b 148.5 c 117.4 d 74.4 f 114.7 g 100.9 i 87.7 m |
44.9 a 0.0 b 143.1 c 114.2 d 76.9 f 110.5 g 97.3 i 88.3 m |
||||
MP4// HF/6-31G* | 48.2 a 0.0 b 152.1 c 122.3 d 74.2 f 109.7 g 98.1 i 85.9 m |
|||||
Coupled Cluster | CCSD// HF/6-31G* | 47.2 a 0.0 b 153.0 c 123.2 d 72.6 f 108.8 g 97.5 i 85.9 m 57.8 n |
0.0 b 148.2 c 121.7 d |
0.0 b 148.2 c 121.7 d |
||
CCSD(T)// HF/6-31G* | 44.8 a 0.0 b 154.9 c 124.1 d 72.2 f 107.8 g 95.8 i 86.0 m 56.4 n |
0.0 b 149.5 c 121.8 d |
0.0 b 149.5 c 121.8 d |
|||
CCSD// MP2FC/6-31G* | 40.8 a 0.0 b 151.2 c 122.7 d 67.3 f 102.8 g 91.5 i 85.8 m |
|||||
CCSD(T)// MP2FC/6-31G* | 37.4 a 0.0 b 153.2 c 123.4 d 66.3 f 101.0 g 89.5 i 85.8 m |