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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 | HOCH2CN | 107164 | cyanomethanol | ![]() |
|
b | CH3NCO | 624839 | methylisocyante | ![]() |
|
c | C2H3NO | 54680523 | Nitrosoethylene | ![]() |
composite | G2 | 0.0 a -61.5 b |
---|---|---|
G3 | 0.0 a -60.6 b |
|
G3B3 | 0.0 a -55.8 b |
|
G4 | 0.0 a NC |
|
CBS-Q | 0.0 a -62.6 b |
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 24.2 b 209.0 c |
0.0 a 288.7 c |
0.0 a 288.7 c |
0.0 a 244.7 c |
0.0 a -67.1 b 229.0 c |
0.0 a -54.1 b 240.5 c |
0.0 a -47.8 b 239.6 c |
0.0 a -70.7 b 230.6 c |
0.0 a -54.7 b 244.2 c |
0.0 a 238.3 c |
0.0 a 243.0 c |
0.0 a -49.1 b 245.2 c |
0.0 a 234.1 c |
0.0 a 240.9 c |
0.0 a -46.3 b 237.1 c |
0.0 a 242.2 c |
NC NC |
|||
density functional | BLYP | 0.0 a -97.1 b 108.3 c |
0.0 a -100.8 b 198.1 c |
0.0 a -100.8 b 198.1 c |
0.0 a -89.7 b 169.1 c |
0.0 a -104.2 b 165.6 c |
0.0 a -93.8 b 174.5 c |
0.0 a -81.2 b 177.6 c |
0.0 a -106.6 b 173.2 c |
0.0 a -92.9 b 184.1 c |
0.0 a -100.8 b 178.3 c |
0.0 a -85.7 b 189.2 c |
0.0 a -85.0 b 187.6 c |
0.0 a -92.2 b 171.1 c |
0.0 a -87.8 b 186.7 c |
0.0 a -77.3 b 181.0 c |
0.0 a -82.8 b 189.1 c |
NC NC |
NC NC |
||
B1B95 | 0.0 a -70.8 b 138.8 c |
0.0 a -88.8 b 231.4 c |
0.0 a -88.8 b 231.4 c |
0.0 a -78.9 b 198.9 c |
0.0 a -99.1 b 189.6 c |
0.0 a -99.1 b 189.6 c |
0.0 a -78.4 b 201.0 c |
0.0 a -101.8 b 195.1 c |
0.0 a -86.9 b 207.4 c |
0.0 a -94.9 b 201.4 c |
0.0 a -83.7 b 209.9 c |
0.0 a -81.3 b 209.3 c |
0.0 a -86.4 b 196.2 c |
0.0 a -83.9 b 207.5 c |
0.0 a -74.7 b 202.8 c |
0.0 a -80.8 b 209.4 c |
NC NC |
NC NC |
|||
B3LYP | 0.0 a -73.2 b 132.1 c |
0.0 a -89.0 b 222.2 c |
0.0 a -89.0 b 222.2 c |
0.0 a -78.3 b 189.6 c |
0.0 a -97.0 b 183.4 c |
0.0 a -86.0 b 192.8 c |
0.0 a -75.3 b 194.9 c |
0.0 a -99.8 b 190.0 c |
0.0 a -85.4 b 201.6 c |
0.0 a -94.0 b 195.3 c |
0.0 a -80.9 b 205.2 c |
0.0 a -78.6 b 204.2 c |
0.0 a -84.3 b 188.9 c |
0.0 a -81.8 b 202.8 c |
NC NC |
0.0 a -71.8 b 197.1 c |
0.0 a -77.9 b 204.9 c |
NC NC |
NC NC |
NC NC |
|
B3LYPultrafine | 0.0 a -89.0 b 222.2 c |
0.0 a -97.0 b 183.4 c |
0.0 a -86.0 b 192.8 c |
0.0 a -75.3 b 194.9 c |
0.0 a -99.8 b 190.0 c |
0.0 a -94.0 b 195.3 c |
0.0 a -80.9 b 205.2 c |
0.0 a -78.6 b 204.2 c |
0.0 a -84.3 b 188.9 c |
0.0 a -81.8 b 202.8 c |
0.0 a -71.8 b 197.1 c |
0.0 a -77.9 b 204.9 c |
NC NC |
NC NC |
|||||||
B3PW91 | 0.0 a -79.5 b 130.7 c |
0.0 a -93.2 b 224.2 c |
0.0 a -93.2 b 224.2 c |
0.0 a -82.7 b 191.9 c |
0.0 a -102.4 b 183.4 c |
0.0 a -91.1 b 193.1 c |
0.0 a -81.6 b 194.7 c |
0.0 a -105.6 b 189.3 c |
0.0 a -90.6 b 201.6 c |
0.0 a -98.2 b 195.2 c |
0.0 a -87.1 b 204.7 c |
0.0 a -84.3 b 203.4 c |
0.0 a -90.3 b 189.6 c |
0.0 a -87.2 b 202.2 c |
0.0 a -78.5 b 196.4 c |
0.0 a -83.9 b 204.1 c |
NC NC |
NC NC |
|||
mPW1PW91 | 0.0 a -73.1 b 136.1 c |
0.0 a -90.1 b 229.3 c |
0.0 a -90.1 b 229.3 c |
0.0 a -79.6 b 195.7 c |
0.0 a -100.6 b 186.5 c |
0.0 a -89.0 b 196.4 c |
0.0 a -79.6 b 197.7 c |
0.0 a -104.0 b 191.8 c |
0.0 a -88.7 b 204.4 c |
0.0 a -96.2 b 198.3 c |
0.0 a -85.3 b 207.2 c |
0.0 a -82.3 b 206.1 c |
0.0 a -88.5 b 192.5 c |
0.0 a -85.4 b 204.7 c |
0.0 a -76.6 b 199.1 c |
0.0 a -82.1 b 206.5 c |
NC NC |
NC NC |
|||
M06-2X | 0.0 a -41.4 b 160.8 c |
0.0 a 254.8 c |
0.0 a 254.8 c |
0.0 a 219.4 c |
0.0 a -79.3 b 207.8 c |
0.0 a -68.1 b 217.5 c |
0.0 a -59.8 b 218.4 c |
0.0 a -82.1 b 214.2 c |
0.0 a -67.2 b 226.5 c |
0.0 a -76.7 b 219.4 c |
0.0 a -66.1 b 227.8 c |
0.0 a -60.8 b 229.0 c |
0.0 a -65.8 b 214.9 c |
0.0 a -65.3 b 227.5 c |
0.0 a -56.1 b 219.9 c |
0.0 a -62.7 b 229.4 c |
NC NC |
NC NC |
|||
PBEPBE | 0.0 a -107.1 b 107.6 c |
0.0 a -107.7 b 200.2 c |
0.0 a -107.7 b 200.2 c |
0.0 a -96.7 b 170.6 c |
0.0 a -112.1 b 163.8 c |
0.0 a -101.1 b 173.3 c |
0.0 a -89.2 b 175.4 c |
0.0 a -114.7 b 170.2 c |
0.0 a -100.0 b 182.1 c |
0.0 a -107.0 b 176.4 c |
0.0 a -93.4 b 186.3 c |
0.0 a -92.6 b 185.0 c |
0.0 a -100.2 b 170.0 c |
0.0 a -94.8 b 184.0 c |
0.0 a -85.5 b 177.9 c |
0.0 a -90.2 b 186.1 c |
NC NC |
NC NC |
|||
PBEPBEultrafine | 0.0 a -107.7 b 200.2 c |
0.0 a -112.1 b 163.8 c |
0.0 a -101.1 b 173.3 c |
0.0 a -89.2 b 175.4 c |
0.0 a -114.7 b 170.2 c |
0.0 a -107.0 b 176.4 c |
0.0 a -93.4 b 186.3 c |
0.0 a -92.6 b 185.0 c |
0.0 a -100.2 b 170.0 c |
0.0 a -94.8 b 184.0 c |
0.0 a -85.5 b 177.9 c |
0.0 a -90.2 b 186.1 c |
NC NC |
NC NC |
|||||||
PBE1PBE | 0.0 a -75.1 b 135.5 c |
0.0 a -91.4 b 228.2 c |
0.0 a -91.4 b 228.2 c |
0.0 a -80.5 b 194.7 c |
0.0 a -101.5 b 184.8 c |
0.0 a -101.5 b 184.8 c |
0.0 a -80.2 b 196.0 c |
0.0 a -104.8 b 189.9 c |
0.0 a -89.3 b 202.6 c |
0.0 a -96.9 b 196.6 c |
0.0 a -85.7 b 205.2 c |
0.0 a -82.9 b 204.4 c |
0.0 a -89.2 b 191.0 c |
0.0 a -85.8 b 203.0 c |
0.0 a -77.0 b 197.4 c |
0.0 a -82.4 b 204.8 c |
NC NC |
NC NC |
|||
HSEh1PBE | 0.0 a -75.2 b 135.1 c |
0.0 a -92.5 b 227.5 c |
0.0 a -92.5 b 227.5 c |
0.0 a -81.2 b 193.8 c |
0.0 a -101.9 b 184.2 c |
0.0 a -90.3 b 194.2 c |
0.0 a -80.7 b 195.4 c |
0.0 a -104.9 b 189.5 c |
0.0 a -89.6 b 202.0 c |
0.0 a -97.7 b 195.9 c |
0.0 a -86.2 b 204.6 c |
0.0 a -83.4 b 204.0 c |
0.0 a -89.4 b 190.2 c |
0.0 a -86.4 b 202.4 c |
0.0 a -77.3 b 196.7 c |
0.0 a -83.0 b 204.3 c |
NC NC |
NC NC |
|||
TPSSh | 0.0 a -89.3 b 118.3 c |
0.0 a -94.8 b 209.7 c |
0.0 a -94.8 b 209.7 c |
0.0 a -85.3 b 179.0 c |
0.0 a -106.6 b 171.7 c |
0.0 a -95.9 b 180.9 c |
0.0 a -86.0 b 182.7 c |
0.0 a -108.3 b 177.5 c |
0.0 a -94.2 b 189.0 c |
0.0 a -102.3 b 183.5 c |
0.0 a -90.5 b 192.9 c |
0.0 a -87.5 b 191.8 c |
0.0 a -95.0 b 176.7 c |
0.0 a -90.9 b 190.3 c |
NC NC |
0.0 a -82.4 b 184.5 c |
0.0 a -87.3 b 192.4 c |
NC NC |
NC NC |
NC NC |
|
wB97X-D | 0.0 a -64.6 b 136.9 c |
0.0 a -84.6 b 233.2 c |
0.0 a -84.6 b 233.2 c |
0.0 a -73.2 b 200.3 c |
0.0 a -94.3 b 192.0 c |
0.0 a -83.1 b 201.7 c |
0.0 a -73.5 b 203.4 c |
0.0 a -97.9 b 197.6 c |
0.0 a -83.0 b 209.9 c |
0.0 a -91.1 b 203.1 c |
0.0 a -79.7 b 212.4 c |
0.0 a -76.8 b 211.4 c |
0.0 a -82.8 b 198.3 c |
0.0 a -80.3 b 210.0 c |
NC NC |
0.0 a -71.4 b 204.4 c |
0.0 a -77.1 b 211.6 c |
NC NC |
NC NC |
||
B97D3 | 0.0 a -98.8 b 110.0 c |
0.0 a -101.1 b 203.4 c |
0.0 a -101.1 b 203.4 c |
0.0 a -90.3 b 173.4 c |
0.0 a -108.0 b 167.3 c |
0.0 a -97.3 b 176.5 c |
0.0 a -86.1 b 178.5 c |
0.0 a -110.3 b 172.9 c |
0.0 a -96.0 b 184.5 c |
0.0 a -103.3 b 179.9 c |
0.0 a -90.9 b 189.2 c |
0.0 a -89.1 b 187.7 c |
0.0 a -96.5 b 172.9 c |
0.0 a -92.0 b 186.7 c |
NC NC |
0.0 a -82.8 b 180.9 c |
0.0 a -87.9 b 188.8 c |
NC NC |
0.0 a -87.8 b 188.7 c |
||
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -6.4 b |
0.0 a -50.4 b |
0.0 a -50.4 b |
0.0 a -32.5 b |
0.0 a -70.1 b |
0.0 a -61.6 b |
0.0 a -51.2 b |
0.0 a -77.3 b |
0.0 a -58.7 b |
0.0 a -72.6 b |
0.0 a -62.4 b |
0.0 a -53.6 b |
0.0 a -61.5 b |
0.0 a -58.4 b |
0.0 a -47.6 b |
0.0 a -56.0 b |
||||
MP2=FULL | 0.0 a -6.5 b |
0.0 a -50.7 b |
0.0 a -50.7 b |
0.0 a -32.7 b |
0.0 a -71.7 b |
0.0 a -63.3 b |
0.0 a -53.1 b |
0.0 a -78.1 b |
0.0 a -59.5 b |
0.0 a -77.8 b |
0.0 a -65.2 b |
0.0 a -54.5 b |
0.0 a -62.5 b |
0.0 a -61.2 b |
0.0 a -48.6 b |
0.0 a -62.0 b |
|||||
MP3 | 0.0 a -53.3 b |
0.0 a -36.9 b |
0.0 a -50.3 b |
0.0 a -39.1 b |
0.0 a -47.0 b |
0.0 a -45.4 b |
|||||||||||||||
MP3=FULL | 0.0 a -28.0 b |
0.0 a -28.0 b |
0.0 a -14.6 b |
0.0 a -54.9 b |
0.0 a -47.4 b |
0.0 a -39.1 b |
0.0 a -61.6 b |
0.0 a -45.0 b |
0.0 a -53.3 b |
0.0 a -40.2 b |
0.0 a -47.9 b |
0.0 a -36.9 b |
|||||||||
MP4=FULL | 0.0 a -72.1 b |
0.0 a -77.3 b |
0.0 a -65.5 b |
0.0 a -69.1 b |
0.0 a -69.6 b |
0.0 a -53.9 b |
|||||||||||||||
B2PLYP | 0.0 a -55.9 b 157.2 c |
0.0 a -77.0 b 235.4 c |
0.0 a -77.0 b 235.4 c |
0.0 a -62.6 b 206.8 c |
0.0 a -87.5 b 198.3 c |
0.0 a -77.0 b 207.8 c |
0.0 a -66.1 b 208.5 c |
0.0 a -91.9 b 201.2 c |
0.0 a 215.5 c |
0.0 a -85.7 b 210.2 c |
0.0 a -73.5 b 217.6 c |
0.0 a -69.1 b 216.9 c |
0.0 a -76.1 b 204.3 c |
0.0 a -73.0 b 216.0 c |
0.0 a -62.6 b 211.3 c |
NC NC |
NC NC |
NC NC |
|||
B2PLYP=FULL | 0.0 a -55.9 b 157.2 c |
0.0 a -77.1 b 235.4 c |
0.0 a -77.1 b 235.4 c |
0.0 a -62.7 b 206.8 c |
0.0 a -88.0 b 198.7 c |
0.0 a -77.5 b 208.1 c |
0.0 a -66.8 b 208.7 c |
0.0 a -92.1 b 201.4 c |
0.0 a -76.0 b 215.8 c |
0.0 a -87.0 b 212.1 c |
0.0 a -74.3 b 218.1 c |
0.0 a -69.4 b 217.1 c |
0.0 a -76.4 b 204.4 c |
0.0 a -73.7 b 216.4 c |
0.0 a -62.9 b 211.6 c |
0.0 a -71.1 b 218.1 c |
NC NC |
NC NC |
|||
B2PLYP=FULLultrafine | 0.0 a -55.9 b 157.2 c |
0.0 a -77.1 b 235.4 c |
0.0 a -77.1 b 235.4 c |
0.0 a -62.7 b 206.8 c |
0.0 a -88.0 b 198.7 c |
0.0 a -77.5 b 208.1 c |
0.0 a -66.8 b 208.7 c |
0.0 a -92.1 b 201.4 c |
0.0 a -76.0 b 215.8 c |
0.0 a -87.0 b 212.1 c |
0.0 a -74.3 b 218.1 c |
0.0 a -69.4 b 217.1 c |
0.0 a -76.4 b 204.4 c |
0.0 a -73.7 b 216.4 c |
0.0 a -62.9 b 211.6 c |
0.0 a -71.1 b 218.1 c |
NC NC |
NC NC |
|||
Configuration interaction | CID | 0.0 a -35.8 b |
0.0 a -35.8 b |
0.0 a -22.5 b |
0.0 a -63.1 b |
0.0 a -69.8 b |
0.0 a -60.0 b |
0.0 a -55.3 b |
|||||||||||||
CISD | 0.0 a -41.1 b |
0.0 a -41.1 b |
0.0 a -26.9 b |
0.0 a -65.4 b |
0.0 a -72.2 b |
0.0 a -61.3 b |
0.0 a -57.5 b |
0.0 a -57.1 b |
|||||||||||||
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -38.2 b |
0.0 a -38.2 b |
0.0 a -22.8 b |
0.0 a -59.6 b |
0.0 a -51.5 b |
0.0 a -41.4 b |
0.0 a -67.2 b |
0.0 a -50.2 b |
0.0 a -64.5 b |
0.0 a -54.4 b |
0.0 a -44.0 b |
0.0 a -53.5 b |
0.0 a -50.4 b |
0.0 a -39.8 b |
||||||
QCISD(T) | 0.0 a -64.9 b 198.7 c |
0.0 a -72.8 b 196.0 c |
0.0 a 216.3 c |
0.0 a -49.1 b 213.2 c |
0.0 a -58.6 b 203.8 c |
0.0 a -54.3 b |
0.0 a -44.2 b 212.1 c |
0.0 a 217.6 c |
|||||||||||||
QCISD(T)=FULL | 0.0 a -66.6 b |
0.0 a -48.3 b |
0.0 a -59.6 b |
0.0 a -57.0 b |
0.0 a -44.9 b |
0.0 a -58.3 b |
|||||||||||||||
Coupled Cluster | CCD | 0.0 a -24.2 b |
0.0 a -24.2 b |
0.0 a -10.6 b |
0.0 a -50.9 b |
0.0 a -43.4 b |
0.0 a -34.7 b |
0.0 a -58.5 b |
0.0 a -42.3 b |
0.0 a -57.3 b |
0.0 a -48.8 b |
0.0 a -37.2 b |
0.0 a -44.9 b |
0.0 a -33.8 b |
|||||||
CCSD | 0.0 a -55.5 b 209.9 c |
0.0 a -47.6 b |
0.0 a -38.0 b |
0.0 a -63.5 b |
0.0 a -46.7 b 224.3 c |
0.0 a -61.1 b 221.4 c |
0.0 a -51.7 b 226.3 c |
0.0 a -40.7 b 223.7 c |
0.0 a -49.6 b |
0.0 a -47.5 b |
0.0 a -36.9 b 221.0 c |
||||||||||
CCSD=FULL | 0.0 a -55.0 b |
0.0 a -41.9 b |
0.0 a -50.7 b |
0.0 a -50.6 b |
0.0 a -38.0 b |
||||||||||||||||
CCSD(T) | 0.0 a -63.2 b |
0.0 a -54.6 b |
0.0 a -44.6 b |
0.0 a -71.1 b |
0.0 a -53.4 b |
0.0 a -67.3 b |
0.0 a -57.0 b |
0.0 a -47.5 b |
0.0 a -56.8 b |
0.0 a -52.8 b |
0.0 a -42.4 b |
0.0 a -50.6 b |
|||||||||
CCSD(T)=FULL | 0.0 a -64.9 b |
0.0 a -60.2 b |
0.0 a -48.5 b |
0.0 a -57.9 b |
0.0 a -55.8 b |
0.0 a -43.5 b |
|||||||||||||||
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 | 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 | 0.0 a -18.1 b 239.6 c |
0.0 a 234.8 c |
0.0 a 237.5 c |
0.0 a -52.1 b 235.8 c |
0.0 a 240.4 c |
0.0 a 240.5 c |
0.0 a 242.8 c |
||
density functional | BLYP | 0.0 a -85.7 b 188.4 c |
||||||||
B1B95 | 0.0 a -82.9 b 209.2 c |
|||||||||
B3LYP | 0.0 a -61.6 b 189.7 c |
0.0 a -83.7 b 191.5 c |
0.0 a -57.3 b 183.4 c |
0.0 a -78.3 b 189.4 c |
0.0 a -73.8 b 191.1 c |
0.0 a 190.5 c |
0.0 a -80.3 b 204.4 c |
|||
B3LYPultrafine | 0.0 a -80.3 b 204.4 c |
|||||||||
B3PW91 | 0.0 a -86.1 b 203.6 c |
|||||||||
mPW1PW91 | 0.0 a -84.3 b 206.1 c |
|||||||||
M06-2X | 0.0 a -64.7 b 228.1 c |
|||||||||
PBEPBE | 0.0 a -93.1 b 185.6 c |
|||||||||
PBEPBEultrafine | 0.0 a -93.1 b 185.6 c |
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PBE1PBE | 0.0 a -84.6 b 204.5 c |
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HSEh1PBE | 0.0 a -85.2 b 204.0 c |
|||||||||
TPSSh | 0.0 a -89.6 b 192.0 c |
|||||||||
wB97X-D | 0.0 a 198.0 c |
0.0 a -86.2 b 199.4 c |
0.0 a -57.2 b 193.0 c |
0.0 a -80.4 b 197.5 c |
0.0 a 199.6 c |
0.0 a 199.1 c |
0.0 a -79.1 b 211.7 c |
|||
B97D3 | 0.0 a -90.4 b 188.4 c |
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Moller Plesset perturbation | MP2 | 0.0 a -15.5 b |
0.0 a -59.4 b |
0.0 a -12.6 b |
0.0 a -53.1 b |
0.0 a -24.2 b |
0.0 a -23.9 b |
0.0 a -57.4 b |
||
MP2=FULL | 0.0 a -58.8 b |
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MP3 | 0.0 a -44.7 b |
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MP3=FULL | 0.0 a -46.1 b |
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MP4=FULL | 0.0 a -62.4 b |
|||||||||
B2PLYP | 0.0 a -71.5 b 218.0 c |
|||||||||
B2PLYP=FULL | 0.0 a -71.9 b 218.6 c |
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B2PLYP=FULLultrafine | 0.0 a -71.9 b 218.6 c |
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Configuration interaction | CISD | 0.0 a -56.5 b |
||||||||
Quadratic configuration interaction | QCISD | 0.0 a -49.4 b |
||||||||
QCISD(T) | 0.0 a -53.2 b 219.5 c |
|||||||||
Coupled Cluster | CCD | 0.0 a -43.4 b |
||||||||
CCSD | 0.0 a -46.6 b |
|||||||||
CCSD(T) | 0.0 a -51.8 b |
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CCSD(T)=FULL | 0.0 a -53.2 b |