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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 | CH3CONH2 | 60355 | Acetamide | 0.0 | ![]() |
b | CH3CHNOH | 107299 | Acetaldoxime | ![]() |
|
c | HCONHCH3 | 123397 | N-methylformamide | ![]() |
|
d | CH3C(OH)=NH | 27595751 | Ethaninidic acid | ![]() |
|
e | CH2C(OH)NH2 | 99766582 | 1-amino vinyl alchohol | ![]() |
composite | G1 | 0.0 a 212.9 b |
---|---|---|
G2MP2 | 0.0 a 213.4 b |
|
G2 | 0.0 a 48.2 c 51.8 d 106.0 e |
|
G3 | 0.0 a 49.1 c 50.7 d 102.6 e |
|
G3B3 | 0.0 a 212.5 b 49.1 c 49.0 d 100.9 e |
|
G4 | NC NC NC |
|
CBS-Q | 0.0 a 48.5 c 53.2 d 106.0 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 107.2 b 30.2 c 33.7 d 103.2 e |
0.0 a 233.3 b 44.4 c 74.7 d 99.6 e |
0.0 a 233.3 b 44.4 c 74.7 d 99.6 e |
0.0 a 245.4 b 56.1 c 76.4 d 102.3 e |
0.0 a 239.6 b 41.2 c 62.9 d 133.1 e |
0.0 a 240.8 b 48.7 c 57.5 d 120.1 e |
0.0 a 241.4 b 49.2 c 56.6 d 114.2 e |
0.0 a 244.3 b 43.7 c 67.5 d 130.9 e |
0.0 a 239.6 b 48.3 c 56.5 d 113.4 e |
0.0 a 240.3 b 46.7 c 55.6 d 116.7 e |
0.0 a 245.0 b 56.4 d 111.8 e |
0.0 a 239.7 b 48.5 c 57.1 d 112.4 e |
0.0 a 235.3 b 46.0 c 54.9 d 113.6 e |
0.0 a 240.6 b 48.9 c 55.1 d 110.4 e |
0.0 a 237.8 b 50.9 c 53.1 d 110.4 e |
0.0 a 241.7 b 48.6 c 54.8 d 109.4 e |
0.0 a 240.6 b |
NC NC |
0.0 a 241.7 b 48.7 c 54.8 d 109.3 e |
density functional | LSDA | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||||||||
BLYP | 0.0 a 90.1 b 15.2 c 30.0 d 117.5 e |
0.0 a 29.0 c 75.8 d 125.2 e |
0.0 a 29.0 c 75.8 d 125.2 e |
0.0 a 207.1 b 38.3 c 77.6 d 122.6 e |
0.0 a 196.3 b 28.5 c 57.5 d 128.1 e |
0.0 a 197.3 b 34.4 c 52.8 d 117.2 e |
0.0 a 199.9 b 40.3 c 54.4 d 112.0 e |
NC NC NC NC |
0.0 a 203.0 b 38.7 c 55.5 d 111.7 e |
0.0 a 198.8 b 32.8 c 51.8 d 110.7 e |
NC NC |
NC NC |
0.0 a 194.9 b 34.1 c 52.3 d 109.1 e |
0.0 a 202.1 b 39.7 c 53.0 d 106.1 e |
0.0 a 197.8 b 50.7 d 102.4 e |
NC NC |
0.0 a 202.1 b |
NC NC |
NC NC |
|
B1B95 | 0.0 a 105.2 b 23.0 c 36.4 d 116.3 e |
0.0 a 223.2 b 46.4 c 87.3 d 124.3 e |
0.0 a 223.2 b 46.4 c 87.3 d 124.3 e |
0.0 a 229.1 b 57.7 c 90.5 d 124.4 e |
0.0 a 216.1 b 35.4 c 58.5 d 124.8 e |
0.0 a 215.4 b 72.4 c 95.5 d 161.8 e |
0.0 a 216.9 b 54.5 c 62.5 d 116.7 e |
0.0 a 224.1 b 49.0 c 74.2 d 133.8 e |
0.0 a 219.4 b 53.1 c 63.5 d 116.4 e |
0.0 a 216.1 b 48.5 c 59.8 d 114.7 e |
NC NC |
NC NC NC NC |
0.0 a 212.3 b 48.3 c 59.4 d 113.9 e |
0.0 a 228.0 b 54.0 c 60.8 d 110.9 e |
0.0 a 215.9 b 46.6 c 50.0 d 100.3 e |
0.0 a 219.5 b 50.0 c 51.3 d 99.9 e |
0.0 a 228.0 b |
NC NC |
||
B3LYP | 0.0 a 99.1 b 19.1 c 32.4 d 113.0 e |
0.0 a 212.9 b 34.5 c 77.6 d 118.1 e |
0.0 a 212.9 b 34.5 c 77.6 d 118.1 e |
0.0 a 222.0 b 44.2 c 78.9 d 116.1 e |
0.0 a 210.3 b 33.5 c 59.2 d 127.2 e |
0.0 a 211.1 b 39.3 c 54.0 d 115.5 e |
0.0 a 213.0 b 43.8 c 54.8 d 110.0 e |
0.0 a 219.9 b 38.4 c 65.7 d 125.9 e |
0.0 a 215.2 b 42.2 c 55.6 d 109.2 e |
0.0 a 211.9 b 37.7 c 52.8 d 109.4 e |
0.0 a 217.8 b 53.8 d 103.4 e |
NC NC NC |
0.0 a 207.4 b 38.4 c 52.7 d 107.5 e |
NC NC NC |
0.0 a -0.2 b 44.8 c 51.1 d 101.2 e |
0.0 a 215.0 b 43.9 c 52.5 d 101.7 e |
NC NC |
NC NC |
||
B3LYPultrafine | NC NC NC NC |
0.0 a 210.5 b 33.6 c 59.4 d 127.3 e |
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 214.8 b 43.4 c 53.5 d 104.3 e |
NC NC NC |
0.0 a 215.2 b 52.8 d 101.8 e |
NC NC |
NC NC |
||||||
B3PW91 | 0.0 a 104.6 b 21.5 c 34.6 d 117.0 e |
0.0 a 220.7 b 38.9 c 79.8 d 118.0 e |
0.0 a 220.7 b 38.9 c 79.8 d 118.0 e |
0.0 a 228.8 b 47.0 c 80.9 d 116.3 e |
0.0 a 215.0 b 36.3 c 60.7 d 127.1 e |
0.0 a 215.3 b 41.9 c 54.8 d 114.5 e |
0.0 a 216.8 b 45.8 c 55.4 d 109.7 e |
0.0 a 224.4 b 40.0 c 66.7 d 126.2 e |
0.0 a 219.7 b 44.2 c 56.1 d 108.9 e |
0.0 a 215.8 b 40.9 c 53.6 d 108.9 e |
NC NC |
NC NC NC |
0.0 a 212.0 b 40.6 c 53.5 d 108.2 e |
0.0 a 217.7 b 45.1 c 53.3 d 103.5 e |
0.0 a 213.8 b 46.2 c 51.6 d 102.3 e |
0.0 a 218.1 b 52.8 d 101.6 e |
0.0 a 217.7 b |
NC NC |
NC NC |
|
mPW1PW91 | 0.0 a 106.0 b 22.3 c 34.4 d 115.6 e |
0.0 a 218.6 b 35.4 c 75.4 d 112.2 e |
0.0 a 222.9 b 39.7 c 79.6 d 116.4 e |
0.0 a 231.9 b 48.1 c 80.9 d 115.1 e |
0.0 a 32.9 c 56.6 d 122.7 e |
0.0 a 215.5 b 39.0 c 50.9 d 110.2 e |
0.0 a 42.9 c 51.6 d 105.3 e |
0.0 a 228.5 b 40.4 c 66.6 d 125.9 e |
0.0 a 222.0 b 44.8 c 55.9 d 108.4 e |
0.0 a 218.3 b 41.8 c 53.5 d 108.6 e |
NC NC |
NC NC NC NC |
0.0 a 212.5 b 37.4 c 49.4 d 104.0 e |
0.0 a 218.6 b 42.1 c 49.4 d 99.3 e |
0.0 a 216.4 b 47.1 c 51.5 d 102.2 e |
NC NC NC |
0.0 a 220.1 b |
NC NC |
NC NC |
|
M06-2X | NC NC NC |
NC NC |
0.0 a 216.0 b 37.5 c 105.3 e |
NC NC NC |
NC NC 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 219.5 b 45.5 c 46.5 d 95.8 e |
NC NC |
NC NC NC NC |
NC NC |
NC NC |
|||
PBEPBE | 0.0 a 98.3 b 16.9 c 32.1 d 121.1 e |
0.0 a 33.0 c 78.0 d 125.4 e |
0.0 a 33.0 c 78.0 d 125.4 e |
0.0 a 42.0 c 80.3 d 122.9 e |
0.0 a 204.1 b 32.1 c 59.1 d 127.8 e |
0.0 a 205.3 b 38.4 c 54.2 d 116.4 e |
0.0 a 206.9 b 43.4 c 55.1 d 111.2 e |
0.0 a 214.8 b 37.4 c 66.0 d 127.7 e |
0.0 a 210.3 b 41.5 c 55.9 d 110.7 e |
0.0 a 204.8 b 36.5 c 52.0 d 109.2 e |
NC NC |
NC NC NC |
0.0 a 202.1 b 37.0 c 52.8 d 108.9 e |
0.0 a 207.8 b 42.6 c 52.8 d 104.3 e |
0.0 a 203.9 b 43.8 c 51.0 d 102.3 e |
0.0 a 208.1 b 44.0 c 52.2 d 101.8 e |
0.0 a 207.8 b |
NC NC |
NC NC |
|
PBEPBEultrafine | NC NC NC |
0.0 a 204.2 b 32.2 c 59.2 d 127.9 e |
NC NC NC |
NC NC NC |
NC NC NC |
NC 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 |
0.0 a 217.8 b 37.2 c 60.4 d 126.6 e |
NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
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 |
0.0 a 223.3 b 39.3 c 79.9 d 116.9 e |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
0.0 a 219.5 b 46.8 c 55.2 d 109.0 e |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC |
NC NC |
||
TPSSh | NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
0.0 a 204.6 b 28.4 c 59.3 d 130.8 e |
NC NC NC NC |
0.0 a 206.2 b 38.0 c 55.2 d 114.7 e |
NC NC NC NC |
NC NC |
0.0 a 204.2 b 52.6 d 113.8 e |
NC NC |
NC NC NC NC |
NC NC NC NC |
0.0 a 207.1 b 37.3 c 53.1 d 108.8 e |
NC NC NC |
NC NC NC NC |
NC NC |
NC NC |
||
wB97X-D | NC NC |
NC NC NC |
0.0 a 42.5 c 83.9 d 118.0 e |
NC NC NC |
0.0 a 220.5 b 38.2 c 61.4 d 128.3 e |
NC NC NC |
NC NC NC NC |
NC NC NC |
0.0 a 224.0 b 56.4 d 110.0 e |
NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC |
0.0 a 223.1 b 46.5 c 105.9 e |
NC NC |
0.0 a 223.6 b 46.8 c 104.3 e |
NC NC |
|||
B97D3 | NC NC |
0.0 a 212.4 b 77.4 d 124.4 e |
NC NC |
NC NC |
0.0 a 206.2 b 58.7 d 128.3 e |
NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC NC NC |
0.0 a 212.4 b 56.2 d 110.0 e |
NC NC |
NC NC NC |
NC NC |
0.0 a 210.8 b 52.5 d 104.0 e |
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-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 107.0 b 24.4 c 39.7 d 139.3 e |
0.0 a 38.7 c 74.1 d 129.1 e |
0.0 a 38.7 c 74.1 d 129.1 e |
0.0 a 220.1 b 50.2 c 73.4 d 127.8 e |
0.0 a 219.8 b 39.0 c 56.8 d 132.5 e |
0.0 a 219.6 b 42.5 c 51.5 d 121.6 e |
NC NC NC NC |
0.0 a 230.7 b 43.7 c 64.8 d 131.3 e |
0.0 a 221.5 b 48.7 d 109.8 e |
0.0 a 226.4 b 43.6 c 50.5 d 112.7 e |
NC NC |
0.0 a 220.0 b 43.9 c 49.6 d 108.5 e |
0.0 a 217.5 b 42.5 c 48.9 d 112.2 e |
0.0 a 223.1 b 46.6 c 102.7 e |
0.0 a 221.0 b 47.5 c 47.9 d 105.8 e |
NC NC NC |
NC NC |
NC NC |
|
MP2=FULL | NC NC NC NC |
0.0 a 38.6 c 74.1 d 128.9 e |
NC NC NC |
NC NC NC |
0.0 a 221.1 b 39.0 c 57.3 d 132.7 e |
0.0 a 221.1 b 42.6 c 52.2 d 121.9 e |
0.0 a 221.1 b 44.7 c 51.9 d 114.8 e |
0.0 a 44.1 c 65.0 d 131.1 e |
0.0 a 222.6 b 46.1 c 49.0 d 109.7 e |
0.0 a 232.0 b 45.2 c 52.9 d 116.2 e |
NC NC |
NC NC NC |
0.0 a 218.2 b 42.4 c 49.2 d 112.4 e |
0.0 a 226.1 b 47.1 c 48.4 d 103.1 e |
NC NC NC |
0.0 a 227.3 b 48.1 c 49.4 d 103.2 e |
NC NC |
NC NC |
||
MP3 | 0.0 a 208.0 b 41.9 c 50.1 d 120.4 e |
0.0 a 6.7 c 5.2 d 64.1 e |
NC 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 |
0.0 a 209.3 b 41.9 c 50.6 d 120.7 e |
NC NC NC |
0.0 a 209.9 b 46.6 c 45.7 d 104.4 e |
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 | 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 NC NC |
NC NC NC NC |
NC NC NC |
||||||||||||||
B2PLYP | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
0.0 a 215.0 b 34.8 c 58.6 d 130.6 e |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC NC |
0.0 a 218.0 b 39.7 c 52.4 d 112.4 e |
NC NC |
NC NC NC |
NC NC NC NC |
0.0 a 218.7 b 44.5 c 51.8 d 105.6 e |
NC NC NC |
0.0 a 219.4 b 45.3 c 51.7 d 103.7 e |
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 NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC |
||
B2PLYP=FULLultrafine | NC NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC |
|||
Configuration interaction | CID | NC NC NC NC |
NC NC NC NC |
NC NC NC |
0.0 a 41.3 c 56.9 d 128.0 e |
NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||||
CISD | NC NC NC NC |
NC NC NC NC |
NC NC NC |
0.0 a 40.9 c 57.6 d 129.3 e |
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-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 36.8 c 67.1 d 119.7 e |
NC NC NC |
NC NC NC |
0.0 a 209.0 b 39.0 c 53.8 d 128.1 e |
0.0 a 208.9 b 42.0 c 49.2 d 118.3 e |
NC NC NC NC |
0.0 a 219.1 b 43.3 c 61.6 d 128.6 e |
NC NC NC |
0.0 a 217.4 b 43.4 c 49.3 d 111.9 e |
NC NC |
NC NC NC |
NC NC NC NC |
0.0 a 214.9 b 46.0 c 46.3 d 102.9 e |
NC NC NC |
NC NC |
||||
QCISD(T) | NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC |
|||||||||||||
QCISD(T)=FULL | NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC |
||||||||||||||
Coupled Cluster | CCD | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
0.0 a 207.0 b 40.4 c 51.0 d 123.1 e |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
|||||
CCSD | 0.0 a 207.3 b 39.2 c 52.0 d 125.4 e |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a 215.9 b 43.7 c 47.8 d 109.6 e |
NC NC |
NC NC NC |
NC NC NC NC |
0.0 a 213.7 b 46.3 c 45.0 d |
NC NC |
|||||||||
CCSD=FULL | 0.0 a 208.7 b 39.2 c 52.5 d 125.7 e |
0.0 a 221.8 b 45.5 c 50.2 d 113.3 e |
NC NC |
NC NC NC |
NC NC NC NC |
0.0 a 216.9 b 46.7 c 46.1 d |
NC NC NC |
NC NC |
||||||||||||
CCSD(T) | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC NC NC |
NC NC |
NC NC |
NC NC |
||||||||||
CCSD(T)=FULL | 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-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | NC NC NC NC |
0.0 a 234.6 b 40.4 c 58.8 d 138.5 e |
NC NC NC NC |
0.0 a 233.4 b 43.3 c 58.4 d 127.7 e |
NC NC NC NC |
0.0 a 235.6 b 59.7 c 74.2 d 95.0 e |
0.0 a 242.1 b 48.9 c 55.2 d 109.8 e |
||
density functional | BLYP | NC NC |
||||||||
B1B95 | 0.0 a 221.9 b |
0.0 a 218.1 b |
NC NC |
|||||||
B3LYP | 0.0 a 44.7 c 74.2 d 113.5 e |
0.0 a 35.7 c 55.3 d 127.4 e |
0.0 a 205.3 b 45.2 c 74.7 d 106.9 e |
0.0 a 205.6 b 37.5 c 56.0 d 119.9 e |
0.0 a 214.4 b 49.4 c 76.7 d 105.1 e |
0.0 a 214.7 b 49.3 c 76.9 d 105.5 e |
0.0 a 216.1 b 44.2 c 53.3 d 103.3 e |
|||
B3LYPultrafine | NC NC |
|||||||||
B3PW91 | NC NC |
|||||||||
mPW1PW91 | NC NC |
|||||||||
M06-2X | NC NC |
|||||||||
PBEPBE | 0.0 a 209.3 b 43.6 c 53.0 d 103.6 e |
|||||||||
PBEPBEultrafine | NC NC |
|||||||||
PBE1PBE | NC NC |
|||||||||
HSEh1PBE | NC NC |
|||||||||
TPSSh | NC NC |
|||||||||
wB97X-D | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
||||
B97D3 | NC NC |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 47.3 c 70.0 d 126.6 e |
0.0 a 40.2 c 54.6 d 137.1 e |
0.0 a 201.9 b 69.5 d 118.9 e |
0.0 a 213.3 b 41.7 c 54.0 d 125.5 e |
0.0 a 50.2 c 71.8 d 115.1 e |
0.0 a 71.7 d 115.4 e |
0.0 a 225.3 b 47.3 c 47.7 d 102.3 e |
||
MP2=FULL | NC NC |
|||||||||
MP3 | NC NC |
|||||||||
MP3=FULL | NC NC |
|||||||||
MP4 | NC NC |
|||||||||
B2PLYP | NC NC |
|||||||||
B2PLYP=FULL | NC NC |
|||||||||
B2PLYP=FULLultrafine | NC NC |
|||||||||
Configuration interaction | CID | NC NC |
||||||||
CISD | NC NC |
|||||||||
Quadratic configuration interaction | QCISD | NC NC |
||||||||
QCISD(T) | NC NC |
|||||||||
Coupled Cluster | CCD | NC NC |
||||||||
CCSD | NC NC |
|||||||||
CCSD=FULL | NC NC |
|||||||||
CCSD(T) | NC NC |
|||||||||
CCSD(T)=FULL | NC NC |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 231.6 b |
0.0 a 221.9 b |
0.0 a 226.5 b |
0.0 a 224.8 b |
0.0 a 226.5 b |
|
MP2FC// B3LYP/6-31G* | 0.0 a 217.6 b |
0.0 a 223.3 b |
0.0 a 221.4 b |
0.0 a 223.3 b |
|||
MP2FC// MP2FC/6-31G* | 0.0 a 227.6 b |
0.0 a 217.6 b |
0.0 a 222.0 b |
0.0 a 219.7 b |
0.0 a 223.3 b |
0.0 a 222.0 b |
|
MP4// HF/6-31G* | 0.0 a 222.8 b |
0.0 a 211.7 b |
0.0 a 218.0 b |
0.0 a 218.0 b |
|||
MP4// B3LYP/6-31G* | 0.0 a 208.1 b |
0.0 a 214.7 b |
0.0 a 214.7 b |
||||
MP4// MP2/6-31G* | 0.0 a 220.4 b |
0.0 a 213.5 b |
0.0 a 213.5 b |
||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 208.8 b |
0.0 a 216.4 b |
0.0 a 216.4 b |
|||
CCSD(T)// HF/6-31G* | 0.0 a 206.3 b |
0.0 a 213.0 b |
0.0 a 213.0 b |
||||
CCSD// B3LYP/6-31G* | 0.0 a 204.3 b |
||||||
CCSD(T)// B3LYP/6-31G* | 0.0 a 201.3 b |
||||||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a 209.9 b |
0.0 a 209.9 b |
|||||
CCSD// MP2FC/6-31G* | 0.0 a 218.0 b |
0.0 a 212.7 b |
0.0 a 207.6 b |
0.0 a 214.1 b |
0.0 a 212.7 b |
||
CCSD(T)// MP2FC/6-31G* | 0.0 a 213.5 b |
0.0 a 204.1 b |
0.0 a 209.5 b |