![]() |
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 | CH2NOH | 75172 | formaldoxime | ![]() |
|
b | CH3NO | 865407 | nitrosomethane | ![]() |
|
c | CNOH3 | 6827265 | 1,2-oxaziridine | ![]() |
|
d | HOCHNH | 9000777 | hydroxymethylimine | ![]() |
|
e | CHONH2 | 75127 | formamide | 0.0 | ![]() |
semi-empirical | AM1 | 0.0 e |
---|---|---|
PM3 | 169.0 d 0.0 e |
|
PM6 | 0.0 e |
|
MNDOd | 0.0 e |
|
composite | G1 | 78.0 a 124.6 b 167.8 c 66.4 d 0.0 e |
G2MP2 | 79.2 a 126.5 b 165.2 c 65.8 d 0.0 e |
|
G2 | 102.9 a 149.2 b 189.2 c 66.0 d 0.0 e |
|
G3 | 102.4 a 152.3 b 193.0 c 65.5 d 0.0 e |
|
G3B3 | 110.3 a 159.4 b 199.7 c 184.8 d 0.0 e |
|
G3MP2 | 0.0 e |
|
G4 | 86.7 a 133.1 b 173.8 c 161.9 d 0.0 e |
|
CBS-Q | 102.6 a 152.0 b 190.6 c 197.7 d 0.0 e |
|
molecular mechanics | MM3 | 0.0 e |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -27.7 a -31.2 b -7.9 c 188.2 d 0.0 e |
93.7 a 178.8 b 216.2 c 209.0 d 0.0 e |
93.7 a 178.8 b 216.2 c 209.0 d 0.0 e |
105.6 a 162.7 b 247.5 c 219.3 d 0.0 e |
104.8 a 187.5 c 78.1 d 0.0 e |
104.7 a 144.3 b 194.6 c 203.4 d 0.0 e |
106.1 a 149.6 b 202.4 c 205.0 d 0.0 e |
110.0 a 137.4 b 195.9 c 216.2 d 0.0 e |
105.3 a 147.4 b 200.5 c 203.0 d 0.0 e |
106.0 a 142.0 b 192.3 c 201.5 d 0.0 e |
77.4 d 0.0 e |
105.4 a 149.2 b 202.2 c 204.8 d 0.0 e |
103.2 a 140.4 b 197.2 c 201.8 d 0.0 e |
106.7 a 148.6 b 198.3 c 201.0 d 0.0 e |
108.1 a 150.2 b 200.5 c 55.2 d 0.0 e |
103.7 a 143.9 b 198.3 c 199.3 d 0.0 e |
107.8 a 150.0 b 199.2 c 200.8 d 0.0 e |
108.2 a 150.4 b 200.7 c 54.9 d 0.0 e |
0.0 e |
107.7 a 149.8 b 199.1 c 202.0 d 0.0 e |
density functional | LSDA | NC NC NC |
114.0 a 185.6 b 210.4 c 204.7 d 0.0 e |
NC NC NC |
NC NC NC |
98.0 a 142.6 b 166.3 c 194.3 d 0.0 e |
98.0 a 152.3 b 171.7 c 188.3 d 0.0 e |
99.3 a 158.6 b 181.1 c 191.5 d 0.0 e |
110.0 a 155.5 b 185.9 c 201.7 d 0.0 e |
104.6 a 164.4 b 189.7 c 189.8 d 0.0 e |
98.5 a 153.5 b 168.7 c 186.6 d 0.0 e |
NC |
NC NC NC |
97.0 a 150.7 b 176.3 c 185.1 d 0.0 e |
101.5 a 164.4 b 181.9 c 186.0 d 0.0 e |
97.4 a 158.9 b 177.6 c 184.7 d 0.0 e |
101.5 a 165.4 b 181.4 c 185.4 d 0.0 e |
||||
BLYP | -24.3 a -33.3 b 2.5 c 156.8 d 0.0 e |
83.8 a 143.2 b 183.7 c 193.2 d 0.0 e |
83.8 a 143.2 b 183.7 c 193.2 d 0.0 e |
90.1 a 137.7 b 205.2 c 202.4 d 0.0 e |
83.6 a 116.4 b 164.8 c 190.2 d 0.0 e |
83.0 a 125.3 b 169.4 c 183.1 d 0.0 e |
84.5 a 133.9 b 180.1 c 185.9 d 0.0 e |
92.4 a 127.5 b 182.5 c 194.8 d 0.0 e |
87.5 a 135.6 b 185.9 c 184.4 d 0.0 e |
84.8 a 128.2 b 169.2 c 182.0 d 0.0 e |
NC |
89.1 a 141.3 b 189.7 c 186.5 d 0.0 e |
82.9 a 125.1 b 175.5 c 181.0 d 0.0 e |
87.3 a 139.2 b 182.2 c 182.1 d 0.0 e |
197.8 a 250.0 b 292.4 c 71.1 d 0.0 e |
201.9 a 256.1 b 297.1 c 71.8 d 0.0 e |
0.0 e |
||||
B1B95 | -16.4 a -23.0 b -3.7 c 172.9 d 0.0 e |
96.7 a 164.8 b 191.2 c 204.3 d 0.0 e |
96.7 a 164.8 b 191.2 c 204.3 d 0.0 e |
103.8 a 154.9 b 214.7 c 213.7 d 0.0 e |
93.2 a 127.0 b 157.4 c 196.9 d 0.0 e |
93.2 a 127.0 b 157.4 c 196.9 d 0.0 e |
94.6 a 143.9 b 172.2 c 193.4 d 0.0 e |
102.2 a 136.3 b 171.5 c 203.4 d 0.0 e |
97.2 a 145.4 b 175.6 c 191.4 d 0.0 e |
93.9 a 138.0 b 160.6 c 188.7 d 0.0 e |
NC |
98.3 a 149.0 b 179.3 c 193.9 d 0.0 e |
92.1 a 135.2 b 166.7 c 188.0 d 0.0 e |
95.9 a 146.6 b 169.6 c 188.4 d 0.0 e |
92.9 a 142.9 b 168.8 c 187.2 d 0.0 e |
96.5 a 148.4 b 170.1 c 188.2 d 0.0 e |
0.0 e |
||||
B3LYP | -21.4 a -27.9 b 0.7 c 167.8 d 0.0 e |
90.7 a 157.2 b 194.6 c 201.2 d 0.0 e |
90.7 a 157.2 b 194.6 c 201.2 d 0.0 e |
97.8 a 148.7 b 217.3 c 210.2 d 0.0 e |
89.8 a 123.9 b 169.0 c 195.2 d 0.0 e |
89.6 a 133.9 b 174.6 c 189.4 d 0.0 e |
91.4 a 141.9 b 184.8 c 192.1 d 0.0 e |
98.7 a 134.8 b 185.5 c 201.6 d 0.0 e |
93.8 a 143.6 b 189.3 c 190.3 d 0.0 e |
91.1 a 135.7 b 173.7 c 187.8 d 0.0 e |
74.3 d 0.0 e |
95.4 a 148.2 b 193.1 c 192.6 d 0.0 e |
88.3 a 132.1 b 178.9 c 186.7 d 0.0 e |
93.8 a 146.4 b 185.8 c 187.9 d 0.0 e |
95.0 a 148.5 b 187.6 c 53.7 d 0.0 e |
89.7 a 142.1 b 182.3 c 186.2 d 0.0 e |
94.1 a 148.4 b 186.2 c 187.6 d 0.0 e |
94.7 a 148.8 b 187.6 c 53.2 d 0.0 e |
0.0 e |
||
B3LYPultrafine | NC NC NC NC |
89.8 a 123.9 b 169.0 c 195.2 d 0.0 e |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC |
NC |
NC NC NC NC |
88.4 a 132.2 b 178.9 c 186.7 d 0.0 e |
93.8 a 146.5 b 185.9 c 188.0 d 0.0 e |
89.8 a 142.2 b 182.3 c 186.3 d 0.0 e |
94.2 a 148.5 b 186.3 c 187.6 d 0.0 e |
|||||||||
B3PW91 | -16.7 a -25.6 b -0.0 c 172.3 d 0.0 e |
97.3 a 164.1 b 194.6 c 204.5 d 0.0 e |
97.3 a 164.1 b 194.6 c 204.5 d 0.0 e |
103.5 a 153.6 b 216.7 c 213.7 d 0.0 e |
93.0 a 126.7 b 163.0 c 197.5 d 0.0 e |
92.9 a 137.1 b 168.9 c 191.5 d 0.0 e |
94.3 a 143.5 b 177.2 c 194.0 d 0.0 e |
102.6 a 137.0 b 177.7 c 204.0 d 0.0 e |
97.5 a 146.1 b 181.7 c 192.1 d 0.0 e |
93.7 a 137.8 b 166.3 c 189.3 d 0.0 e |
NC |
98.2 a 149.0 b 184.5 c 194.3 d 0.0 e |
91.8 a 134.4 b 171.6 c 188.5 d 0.0 e |
96.2 a 147.2 b 176.2 c 189.0 d 0.0 e |
211.7 a 261.5 b 292.6 c 72.8 d 0.0 e |
215.9 a 268.0 b 295.6 c 73.4 d 0.0 e |
0.0 e |
||||
mPW1PW91 | -16.9 a -25.0 b -2.3 c 174.0 d 0.0 e |
98.2 a 166.7 b 195.0 c 205.6 d 0.0 e |
98.2 a 166.7 b 195.0 c 205.6 d 0.0 e |
104.6 a 155.2 b 217.5 c 215.0 d 0.0 e |
94.1 a 127.6 b 162.1 c 198.7 d 0.0 e |
94.0 a 138.3 b 168.1 c 192.7 d 0.0 e |
95.5 a 144.7 b 176.9 c 195.3 d 0.0 e |
103.6 a 137.4 b 176.3 c 205.4 d 0.0 e |
98.4 a 146.7 b 180.5 c 193.1 d 0.0 e |
94.7 a 138.6 b 165.3 c 190.2 d 0.0 e |
NC |
99.1 a 149.7 b 183.5 c 195.4 d 0.0 e |
93.0 a 135.5 b 171.0 c 189.7 d 0.0 e |
97.2 a 147.8 b 175.1 c 190.1 d 0.0 e |
93.6 a 143.0 b 172.7 c 188.9 d 0.0 e |
97.7 a 149.5 b 175.5 c 189.9 d 0.0 e |
0.0 e |
||||
M06-2X | -20.4 a -24.6 b -9.2 c 172.5 d 0.0 e |
93.4 a 169.0 b 189.6 c 199.2 d 0.0 e |
93.4 a 169.0 b 189.6 c 201.7 d 0.0 e |
100.3 a 157.8 b 216.9 c 209.6 d 0.0 e |
87.9 a 125.4 b 154.4 c 191.2 d 0.0 e |
87.4 a 135.3 b 160.1 c 185.3 d 0.0 e |
89.2 a 141.9 b 169.3 c 188.2 d 0.0 e |
97.9 a 136.6 b 168.4 c 198.7 d 0.0 e |
92.6 a 145.4 b 172.4 c 186.5 d 0.0 e |
89.4 a 137.0 b 158.2 c 183.5 d 0.0 e |
93.3 a 148.5 b 175.5 c 188.5 d 0.0 e |
85.5 a 133.9 b 162.7 c 181.4 d 0.0 e |
92.8 a 147.9 b 168.2 c 183.0 d 0.0 e |
87.4 a 141.7 b 166.3 c 181.5 d 0.0 e |
93.5 a 149.3 b 168.9 c 182.6 d 0.0 e |
||||||
PBEPBE | -16.9 a -26.5 b 2.6 c 162.9 d 0.0 e |
93.6 a 153.3 b 184.3 c 197.4 d 0.0 e |
93.6 a 153.3 b 184.3 c 197.4 d 0.0 e |
99.6 a 145.3 b 206.8 c 207.3 d 0.0 e |
88.7 a 119.8 b 157.4 c 191.6 d 0.0 e |
88.4 a 129.7 b 162.8 c 185.7 d 0.0 e |
89.9 a 136.7 b 172.5 c 188.8 d 0.0 e |
98.5 a 130.4 b 173.6 c 198.1 d 0.0 e |
93.4 a 139.3 b 177.4 c 186.7 d 0.0 e |
89.0 a 131.0 b 159.9 c 183.6 d 0.0 e |
d |
94.6 a 144.1 b 181.3 c 189.0 d 0.0 e |
88.0 a 128.2 b 167.3 c 183.0 d 0.0 e |
91.7 a 141.5 b 171.5 c 183.6 d 0.0 e |
87.9 a 136.5 b 168.2 c 182.5 d 0.0 e |
91.9 a 143.4 b 171.6 c 183.3 d 0.0 e |
0.0 e |
||||
PBEPBEultrafine | NC NC NC NC |
88.7 a 119.8 b 157.4 c 191.5 d 0.0 e |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC |
NC |
NC NC NC NC |
87.9 a 128.3 b 167.3 c 182.9 d 0.0 e |
91.8 a 141.5 b 171.5 c 183.6 d 0.0 e |
87.9 a 136.5 b 168.2 c 182.5 d 0.0 e |
91.9 a 143.4 b 171.6 c 183.3 d 0.0 e |
|||||||||
PBE1PBE | -16.5 a -24.6 b -3.1 c 174.2 d 0.0 e |
98.8 a 166.6 b 193.9 c 205.4 d 0.0 e |
98.8 a 166.6 b 193.9 c 205.4 d 0.0 e |
105.6 a 155.5 b 217.6 c 215.1 d 0.0 e |
94.4 a 127.1 b 160.6 c 198.6 d 0.0 e |
94.4 a 127.1 b 160.6 c 198.6 d 0.0 e |
95.7 a 144.2 b 175.6 c 195.1 d 0.0 e |
103.7 a 136.7 b 174.6 c 205.2 d 0.0 e |
98.5 a 146.1 b 178.9 c 192.9 d 0.0 e |
94.8 a 138.0 b 163.4 c 189.8 d 0.0 e |
NC |
99.4 a 149.6 b 182.4 c 195.2 d 0.0 e |
93.3 a 135.3 b 169.9 c 189.5 d 0.0 e |
97.2 a 147.6 b 173.4 c 189.7 d 0.0 e |
93.7 a 142.5 b 171.3 c 188.6 d 0.0 e |
97.7 a 149.3 b 173.8 c 189.5 d 0.0 e |
|||||
HSEh1PBE | -16.9 a -25.0 b -2.4 c 173.4 d 0.0 e |
99.2 a 166.9 b 196.2 c 205.6 d 0.0 e |
99.2 a 166.9 b 196.2 c 205.6 d 0.0 e |
105.4 a 155.3 b 218.7 c 214.8 d 0.0 e |
94.3 a 127.0 b 162.3 c 198.4 d 0.0 e |
94.3 a 137.8 b 168.4 c 192.4 d 0.0 e |
a b c |
103.5 a 136.7 b 176.6 c 205.0 d 0.0 e |
98.4 a 146.1 b 180.8 c 192.9 d 0.0 e |
94.9 a 138.1 b 165.5 c 190.1 d 0.0 e |
NC |
99.6 a 149.8 b 184.5 c 195.3 d 0.0 e |
93.1 a 135.0 b 171.5 c 189.5 d 0.0 e |
97.4 a 147.6 b 175.6 c 190.0 d 0.0 e |
93.6 a 142.6 b 173.2 c 188.6 d 0.0 e |
97.9 a 149.4 b 175.9 c 189.7 d 0.0 e |
|||||
TPSSh | NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
84.1 a 112.8 b 144.2 c 73.7 d 0.0 e |
NC NC NC NC |
85.4 a 129.4 b 158.2 c 70.8 d 0.0 e |
NC NC NC NC |
NC |
173.7 d 0.0 e |
NC |
NC NC NC NC |
NC NC NC NC |
87.4 a 132.8 b 156.6 c 66.5 d 0.0 e |
NC |
NC NC NC NC |
NC NC NC NC |
NC |
|||
wB97X-D | NC NC NC NC |
NC NC NC NC |
100.6 a 166.4 b 201.9 c 212.4 d 0.0 e |
NC NC NC NC |
94.8 a 127.8 b 165.4 c 201.7 d 0.0 e |
NC NC NC NC |
96.2 a 144.8 b 180.2 c 197.6 d 0.0 e |
NC NC NC NC |
99.0 a 146.6 b 183.9 c 196.1 d 0.0 e |
NC NC NC NC |
NC |
100.0 a 148.7 b 186.5 c 198.7 d 0.0 e |
101.4 a 143.3 b 181.5 c 197.6 d 0.0 e |
98.3 a 147.1 b 178.5 c 193.2 d 0.0 e |
NC NC NC NC |
NC NC NC NC |
99.0 a 148.5 b 179.0 c 192.8 d 0.0 e |
NC NC NC NC |
|||
B97D3 | NC |
198.3 d 0.0 e |
NC |
NC |
192.7 d 0.0 e |
NC |
188.9 d 0.0 e |
NC |
187.4 d 0.0 e |
NC |
95.1 a 182.7 c 186.1 d 0.0 e |
189.4 d 0.0 e |
NC |
184.7 d 0.0 e |
NC |
NC |
184.4 d 0.0 e |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -17.1 a -77.4 b 18.5 c 176.9 d 0.0 e |
88.7 a 132.0 b 192.7 c 197.5 d 0.0 e |
88.7 a 132.0 b 192.7 c 197.5 d 0.0 e |
94.7 a 135.1 b 216.4 c 204.3 d 0.0 e |
98.0 a 129.6 b 169.9 c 197.3 d 0.0 e |
96.3 a 136.1 b 172.2 c 190.8 d 0.0 e |
98.0 a 146.1 b 182.3 c 193.7 d 0.0 e |
108.6 a 134.5 b 183.3 c 207.8 d 0.0 e |
100.5 a 143.2 b 184.5 c 189.0 d 0.0 e |
102.1 a 143.1 b 171.3 c 188.4 d 0.0 e |
NC |
100.3 a 147.5 b 187.8 c 192.6 d 0.0 e |
96.7 a 133.8 b 178.8 c 185.6 d 0.0 e |
100.2 a 175.9 c 184.7 d 0.0 e |
102.6 a 156.5 b 179.3 c 49.5 d 0.0 e |
97.7 a 146.5 b 178.6 c 183.3 d 0.0 e |
101.3 a 154.5 b 176.8 c 184.8 d 0.0 e |
a b c d |
||
MP2=FULL | -17.0 a -77.4 b 18.4 c 176.9 d 0.0 e |
88.8 a 132.2 b 192.8 c 197.6 d 0.0 e |
88.8 a 132.2 b 192.8 c 197.6 d 0.0 e |
94.8 a 135.3 b 216.4 c 204.4 d 0.0 e |
98.8 a 130.7 b 170.7 c 196.3 d 0.0 e |
97.2 a 137.2 b 172.9 c 191.4 d 0.0 e |
98.7 a 146.9 b 183.0 c 194.3 d 0.0 e |
109.3 a 135.5 b 184.0 c 206.9 d 0.0 e |
101.3 a 144.2 b 185.1 c 189.6 d 0.0 e |
105.0 a 144.9 b 172.6 c 189.9 d 0.0 e |
NC |
100.8 a 148.3 b 188.2 c 193.0 d 0.0 e |
97.1 a 134.3 b 179.3 c 186.1 d 0.0 e |
101.6 a 153.1 b 176.9 c 186.5 d 0.0 e |
104.0 a 158.4 b 181.0 c 50.2 d 0.0 e |
98.5 a 147.2 b 178.8 c 183.8 d 0.0 e |
103.1 a 155.5 b 177.8 c 186.6 d 0.0 e |
224.6 a 301.6 c 170.7 d 0.0 e |
|||
MP3 | 82.4 a 123.3 b 160.8 c 189.7 d 0.0 e |
a b c d |
NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
|||||||||||||||
MP3=FULL | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
a b c d |
NC NC NC NC |
a b c d |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
||||||
MP4 | 78.7 a 125.2 b 181.4 c 192.9 d 0.0 e |
89.0 a 114.9 b 165.4 c 192.5 d 0.0 e |
91.2 a 126.0 b 177.7 c 187.0 d 0.0 e |
NC |
90.0 a 129.7 b 179.5 c 190.2 d 0.0 e |
87.8 a 117.9 b 173.0 c 183.9 d 0.0 e |
92.4 a 135.4 b 171.2 c 183.4 d 0.0 e |
86.6 a 129.0 b 170.4 c 183.0 d 0.0 e |
93.4 a 138.6 b 171.4 c 183.8 d 0.0 e |
||||||||||||
MP4=FULL | 78.9 a 125.4 b 181.6 c 193.1 d 0.0 e |
90.0 a 116.2 b 166.4 c 193.1 d 0.0 e |
92.1 a 127.1 b 178.5 c 187.7 d 0.0 e |
NC |
88.3 a 118.5 b 173.5 c 184.4 d 0.0 e |
93.4 a 136.7 b 171.8 c 184.7 d 0.0 e |
89.2 a 130.6 b 171.6 c 182.1 d 0.0 e |
a b c d |
|||||||||||||
B2PLYP | -19.1 a -45.5 b 7.3 c 46.4 d 0.0 e |
91.4 a 149.4 b 194.9 c 82.1 d 0.0 e |
91.4 a 149.4 b 194.9 c 82.1 d 0.0 e |
98.4 a 144.3 b 218.5 c 89.2 d 0.0 e |
94.2 a 125.4 b 171.2 c 74.6 d 0.0 e |
92.9 a 134.0 b 175.3 c 67.9 d 0.0 e |
94.3 a 142.4 b 185.2 c 71.1 d 0.0 e |
102.9 a 133.4 b 185.7 c 81.8 d 0.0 e |
a b c d |
95.4 a 136.8 b 174.1 c 66.4 d 0.0 e |
NC |
97.7 a 147.1 b 192.2 c 71.6 d 0.0 e |
92.8 a 132.6 b 181.0 c 66.3 d 0.0 e |
96.5 a 146.7 b 183.3 c 65.9 d 0.0 e |
93.0 a 142.4 b 182.0 c 64.9 d 0.0 e |
97.0 a 183.8 c 66.1 d 0.0 e |
|||||
B2PLYP=FULL | -19.1 a -45.5 b 7.3 c 46.4 d 0.0 e |
91.4 a 149.5 b 195.0 c 82.1 d 0.0 e |
91.4 a 149.5 b 195.0 c 82.1 d 0.0 e |
98.4 a 144.3 b 218.5 c 89.2 d 0.0 e |
94.4 a 125.7 b 171.5 c 74.7 d 0.0 e |
93.2 a 134.3 b 175.5 c 68.0 d 0.0 e |
94.5 a 142.6 b 185.4 c 71.3 d 0.0 e |
103.0 a 133.6 b 185.9 c 81.8 d 0.0 e |
a b c d |
96.4 a 137.4 b 174.6 c 66.9 d 0.0 e |
NC |
97.8 a 147.3 b 192.3 c 71.7 d 0.0 e |
93.0 a 132.7 b 181.1 c 66.4 d 0.0 e |
96.9 a 147.2 b 183.7 c 66.2 d 0.0 e |
93.2 a 142.6 b 182.1 c 65.0 d 0.0 e |
97.5 a 149.3 b 184.0 c 66.4 d 0.0 e |
|||||
Configuration interaction | CID | 75.0 a 145.7 b 187.8 c 194.5 d 0.0 e |
75.0 a 145.7 b 187.8 c 194.5 d 0.0 e |
85.4 a 141.6 b 217.4 c 203.4 d 0.0 e |
92.6 a 127.7 b 169.4 c 198.4 d 0.0 e |
101.5 a 131.1 b 179.9 c 208.6 d 0.0 e |
NC |
NC |
NC |
||||||||||||
CISD | 77.5 a 146.3 b 188.9 c 195.8 d 0.0 e |
77.5 a 146.3 b 188.9 c 195.8 d 0.0 e |
87.3 a 141.6 b 218.0 c 204.6 d 0.0 e |
93.6 a 127.1 b 170.3 c 198.9 d 0.0 e |
102.5 a 130.4 b 180.9 c 209.0 d 0.0 e |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 68.4 a 131.6 b 179.2 c 188.9 d 0.0 e |
68.4 a 131.6 b 179.2 c 188.9 d 0.0 e |
77.9 a 131.7 b 208.3 c 197.6 d 0.0 e |
85.7 a 119.5 b 166.3 c 191.6 d 0.0 e |
83.9 a 125.3 b 168.1 c 188.0 d 0.0 e |
85.6 a 133.7 b 177.5 c 190.8 d 0.0 e |
95.2 a 121.5 b 177.4 c 202.0 d 0.0 e |
87.8 a 129.1 b 178.2 c 187.1 d 0.0 e |
91.3 a 131.3 b 169.5 c 187.2 d 0.0 e |
NC |
86.8 a 132.2 b 180.1 c 190.1 d 0.0 e |
84.3 a 120.8 b 173.3 c 183.8 d 0.0 e |
90.7 a 138.7 b 174.4 c 184.7 d 0.0 e |
85.5 a 131.3 b 174.2 c 182.0 d 0.0 e |
91.8 a 141.2 b 174.9 c 184.9 d 0.0 e |
|||||
QCISD(T) | 81.5 a 113.8 b 161.5 c 188.1 d 0.0 e |
NC NC NC NC |
NC |
83.4 a 128.6 b 176.3 c 186.6 d 0.0 e |
81.0 a 116.4 b 169.3 c 180.1 d 0.0 e |
86.8 a 135.0 b 169.8 c 180.6 d 0.0 e |
82.6 a 128.3 b 170.1 c 178.3 d 0.0 e |
88.2 a 138.1 b 170.5 c 181.1 d 0.0 e |
|||||||||||||
QCISD(T)=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 |
|||||||||||||
QCISD(TQ) | NC |
NC |
NC |
NC |
|||||||||||||||||
QCISD(TQ)=FULL | NC |
NC |
NC |
||||||||||||||||||
Coupled Cluster | CCD | 62.6 a 130.4 b 175.8 c 185.7 d 0.0 e |
62.6 a 130.4 b 175.8 c 185.7 d 0.0 e |
72.9 a 130.7 b 205.7 c 194.1 d 0.0 e |
82.2 a 119.2 b 161.9 c 189.6 d 0.0 e |
80.3 a 124.6 b 163.6 c 185.9 d 0.0 e |
82.7 a 133.5 b 173.7 c 188.9 d 0.0 e |
91.5 a 121.5 b 172.7 c 200.1 d 0.0 e |
84.0 a 128.5 b 173.5 c 185.0 d 0.0 e |
88.4 a 131.4 b 166.1 c 185.6 d 0.0 e |
NC |
83.5 a 131.7 b 176.2 c 188.3 d 0.0 e |
80.2 a 119.7 b 168.5 c 181.6 d 0.0 e |
88.1 a 139.1 b 171.3 c 183.2 d 0.0 e |
82.9 a 131.1 b 171.7 c 180.1 d 0.0 e |
89.4 a 141.3 b 172.1 c 183.3 d 0.0 e |
|||||
CCSD | 83.5 a 118.4 b 163.8 c 190.0 d 0.0 e |
89.5 a 130.4 b 167.5 c -49.7 d 0.0 e |
NC |
84.9 a 131.2 b 178.0 c 188.7 d 0.0 e |
82.2 a 119.5 b 170.8 c 182.3 d 0.0 e |
89.0 a 137.9 b 172.7 c 183.5 d 0.0 e |
d |
a b c d |
90.3 a 140.4 b 173.3 c 183.8 d 0.0 e |
||||||||||||
CCSD=FULL | 84.5 a 119.7 b 164.8 c 0.0 e |
93.1 a 132.7 b 169.4 c -48.0 d 0.0 e |
NC |
85.5 a 132.2 b 178.5 c 189.2 d 0.0 e |
82.7 a 120.0 b 171.3 c 182.8 d 0.0 e |
90.1 a 139.2 b 173.2 c 184.9 d 0.0 e |
46.5 d 0.0 e |
84.6 a 130.7 b 172.6 c 181.0 d 0.0 e |
91.7 a 140.7 b 173.8 c 0.0 e |
||||||||||||
CCSD(T) | 80.8 a 113.1 b 160.7 c 187.7 d 0.0 e |
NC NC NC NC |
NC |
NC NC NC NC |
NC |
NC |
NC |
82.7 a 127.9 b 175.6 c 186.2 d 0.0 e |
80.2 a 115.6 b 168.5 c 179.7 d 0.0 e |
86.2 a 134.4 b 169.1 c 180.3 d 0.0 e |
291.5 c 165.0 d 0.0 e |
81.9 a 127.5 b 169.5 c 178.0 d 0.0 e |
a b c d |
d |
|||||||
CCSD(T)=FULL | 81.8 a 114.4 b 161.6 c 188.3 d 0.0 e |
NC |
83.3 a 128.9 b 176.1 c 186.6 d 0.0 e |
80.7 a 116.2 b 169.0 c 180.2 d 0.0 e |
a c d |
c d |
82.5 a 127.9 b 169.4 c 178.1 d 0.0 e |
88.8 a 170.4 c 181.9 d 0.0 e |
|||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 | 88.2 a 148.0 b 225.7 c 216.9 d 0.0 e |
100.5 a 134.9 b 177.3 c 210.1 d 0.0 e |
91.1 a 149.4 b 224.3 c 216.2 d 0.0 e |
101.9 a 135.2 b 184.9 c 208.6 d 0.0 e |
93.6 a 153.3 b 233.7 c 216.1 d 0.0 e |
94.0 a 153.5 b 233.5 c 216.3 d 0.0 e |
108.0 a 150.6 b 200.6 c 202.6 d 0.0 e |
||
density functional | LSDA | NC |
||||||||
BLYP | NC |
|||||||||
B1B95 | 0.0 e |
0.0 e |
NC |
|||||||
B3LYP | 82.7 a 140.8 b 193.4 c 202.6 d 0.0 e |
86.0 a 131.6 b 159.0 c 191.4 d 0.0 e |
83.3 a 138.7 b 195.7 c 205.0 d 0.0 e |
86.9 a 129.1 b 167.5 c 192.8 d 0.0 e |
89.2 a 146.8 b 205.8 c 204.8 d 0.0 e |
89.5 a 147.0 b 205.9 c 205.1 d 0.0 e |
95.0 a 187.9 c 189.5 d 0.0 e |
|||
B3LYPultrafine | NC |
|||||||||
B3PW91 | NC |
|||||||||
mPW1PW91 | NC |
|||||||||
M06-2X | NC |
|||||||||
PBEPBE | 92.9 a 173.5 c 185.2 d 0.0 e |
|||||||||
PBEPBEultrafine | NC |
|||||||||
PBE1PBE | NC |
|||||||||
HSEh1PBE | NC |
|||||||||
TPSSh | NC |
|||||||||
wB97X-D | -87072.4 a -87020.3 b -86965.8 c -87172.0 d |
-87215.2 a -87175.4 b -87153.4 c -87340.7 d |
-87091.2 a -87040.9 b -86984.0 c -87191.2 d |
-87238.6 a -87201.1 b -87169.0 c -87364.6 d |
NC NC NC NC |
NC NC NC NC |
NC |
|||
B97D3 | NC |
|||||||||
Moller Plesset perturbation | MP2 | 79.6 a 123.7 b 194.7 c 198.4 d 0.0 e |
93.9 a 133.2 b 157.5 c 193.6 d 0.0 e |
80.5 a 126.5 b 195.9 c 198.7 d 0.0 e |
92.8 a 131.4 b 165.0 c 193.8 d 0.0 e |
86.0 a 134.0 b 207.1 c 198.6 d 0.0 e |
85.7 a 133.7 b 206.4 c 198.5 d 0.0 e |
101.9 a 178.0 c 186.2 d 0.0 e |
||
MP2=FULL | NC |
|||||||||
MP3 | NC |
|||||||||
MP3=FULL | NC |
|||||||||
MP4 | NC |
|||||||||
MP4=FULL | NC |
|||||||||
B2PLYP | NC |
|||||||||
B2PLYP=FULL | NC |
|||||||||
Configuration interaction | CID | NC |
||||||||
CISD | NC |
|||||||||
Quadratic configuration interaction | QCISD | NC |
||||||||
QCISD(T) | NC |
|||||||||
QCISD(T)=FULL | NC |
|||||||||
Coupled Cluster | CCD | NC |
||||||||
CCSD | NC |
|||||||||
CCSD=FULL | NC |
|||||||||
CCSD(T) | NC |
|||||||||
CCSD(T)=FULL | NC |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 e |
0.0 e |
0.0 e |
0.0 e |
0.0 e |
MP2FC// B3LYP/6-31G* | 0.0 e |
0.0 e |
0.0 e |
0.0 e |
||
MP2FC// MP2FC/6-31G* | 0.0 e |
0.0 e |
0.0 e |
|||
MP4// HF/6-31G* | 0.0 e |
0.0 e |
0.0 e |
0.0 e |
||
MP4// B3LYP/6-31G* | 0.0 e |
0.0 e |
0.0 e |
|||
MP4// MP2/6-31G* | 0.0 e |
0.0 e |
||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 e |
0.0 e |
0.0 e |
||
CCSD(T)// HF/6-31G* | 0.0 e |
0.0 e |
0.0 e |
|||
CCSD// B3LYP/6-31G* | 0.0 e |
|||||
CCSD(T)// B3LYP/6-31G* | 0.0 e |
|||||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 e |
0.0 e |
||||
CCSD// MP2FC/6-31G* | 0.0 e |
|||||
CCSD(T)// MP2FC/6-31G* | 0.0 e |