| |
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 | NH3OH+ | 20712838 | N-protonated hydroxylamine | ![]() |
|
| b | NH2OH2+ | 323194327 | protonated hydroxylamine | ![]() |
| composite | CBS-Q | 0.0 a 103.2 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 86.7 b |
0.0 a 68.2 b |
0.0 a 68.2 b |
0.0 a 73.4 b |
0.0 a 105.7 b |
0.0 a 96.9 b |
0.0 a 98.7 b |
0.0 a 101.1 b |
0.0 a 97.0 b |
0.0 a 100.3 b |
0.0 a 102.4 b |
0.0 a 98.5 b |
0.0 a 99.8 b |
0.0 a 101.0 b |
0.0 a 101.3 b |
0.0 a 102.7 b |
0.0 a 101.5 b |
0.0 a 101.5 b |
0.0 a 101.8 b |
0.0 a 101.5 b |
| ROHF | 0.0 a 68.2 b |
0.0 a 68.2 b |
0.0 a 73.4 b |
0.0 a 105.7 b |
0.0 a 96.9 b |
0.0 a 107.2 b |
0.0 a 101.1 b |
0.0 a 97.0 b |
0.0 a 102.4 b |
0.0 a 98.5 b |
0.0 a 99.8 b |
0.0 a 101.0 b |
0.0 a 101.3 b |
0.0 a 102.7 b |
0.0 a 101.5 b |
0.0 a 101.5 b |
0.0 a 101.8 b |
0.0 a 101.5 b |
|||
| density functional | BLYP | 0.0 a 67.9 b |
0.0 a 95.5 b |
0.0 a 95.5 b |
0.0 a 104.9 b |
0.0 a 103.4 b |
0.0 a 98.1 b |
0.0 a 103.2 b |
0.0 a 105.3 b |
0.0 a 99.2 b |
0.0 a 99.4 b |
0.0 a 102.3 b |
0.0 a 101.7 b |
0.0 a 98.0 b |
0.0 a 100.7 b |
0.0 a 102.6 b |
0.0 a 102.0 b |
0.0 a 101.8 b |
0.0 a 102.0 b |
||
| B1B95 | 0.0 a 83.9 b |
0.0 a 98.6 b |
0.0 a 112.7 b |
0.0 a 112.7 b |
0.0 a 107.2 b |
0.0 a 108.7 b |
0.0 a 103.7 b |
0.0 a 105.5 b |
0.0 a 107.4 b |
0.0 a 105.9 b |
0.0 a 106.0 b |
0.0 a 106.2 b |
0.0 a 108.3 b |
0.0 a 107.0 b |
|||||||
| B3LYP | 0.0 a 78.5 b |
0.0 a 96.1 b |
0.0 a 96.1 b |
0.0 a 99.0 b |
0.0 a 109.8 b |
0.0 a 103.0 b |
0.0 a 104.9 b |
0.0 a 106.5 b |
0.0 a 101.3 b |
0.0 a 102.7 b |
0.0 a 105.0 b |
0.0 a 103.5 b |
0.0 a 102.7 b |
0.0 a 103.7 b |
0.0 a 104.3 b |
0.0 a 105.5 b |
0.0 a 104.7 b |
0.0 a 104.8 b |
0.0 a 104.7 b |
0.0 a 104.7 b |
|
| B3LYPultrafine | 0.0 a 96.1 b |
0.0 a 109.8 b |
0.0 a 103.0 b |
0.0 a 104.9 b |
0.0 a 106.5 b |
0.0 a 102.7 b |
0.0 a 105.0 b |
0.0 a 103.5 b |
0.0 a 102.7 b |
0.0 a 103.6 b |
0.0 a 105.5 b |
0.0 a 104.6 b |
0.0 a 104.7 b |
0.0 a 104.7 b |
|||||||
| B3PW91 | 0.0 a 83.7 b |
0.0 a 98.4 b |
0.0 a 98.4 b |
0.0 a 101.8 b |
0.0 a 114.4 b |
0.0 a 107.2 b |
0.0 a 109.1 b |
0.0 a 111.1 b |
0.0 a 105.8 b |
0.0 a 107.4 b |
0.0 a 109.7 b |
0.0 a 108.0 b |
0.0 a 107.9 b |
0.0 a 108.4 b |
0.0 a 110.4 b |
0.0 a 109.1 b |
0.0 a 109.6 b |
0.0 a 109.1 b |
|||
| mPW1PW91 | 0.0 a 85.5 b |
0.0 a 97.0 b |
0.0 a 97.0 b |
0.0 a 100.9 b |
0.0 a 115.1 b |
0.0 a 107.7 b |
0.0 a 109.4 b |
0.0 a 111.4 b |
0.0 a 106.2 b |
0.0 a 108.1 b |
0.0 a 110.2 b |
0.0 a 108.2 b |
0.0 a 108.5 b |
0.0 a 108.9 b |
0.0 a 110.9 b |
0.0 a 109.5 b |
0.0 a 110.0 b |
0.0 a 109.5 b |
|||
| M06-2X | 0.0 a 91.8 b |
0.0 a 91.8 b |
0.0 a 93.2 b |
0.0 a 108.3 b |
0.0 a 101.2 b |
0.0 a 102.6 b |
0.0 a 103.9 b |
0.0 a 99.4 b |
0.0 a 102.1 b |
0.0 a 102.1 b |
0.0 a 102.2 b |
0.0 a 102.5 b |
0.0 a 104.3 b |
0.0 a 103.2 b |
0.0 a 103.6 b |
0.0 a 103.2 b |
|||||
| PBEPBE | 0.0 a 75.2 b |
0.0 a 101.6 b |
0.0 a 101.6 b |
0.0 a 109.7 b |
0.0 a 114.0 b |
0.0 a 107.5 b |
0.0 a 109.9 b |
0.0 a 112.4 b |
0.0 a 106.3 b |
0.0 a 106.6 b |
0.0 a 109.2 b |
0.0 a 108.5 b |
0.0 a 106.8 b |
0.0 a 107.6 b |
0.0 a 109.8 b |
0.0 a 108.6 b |
0.0 a 109.0 b |
0.0 a 108.6 b |
|||
| PBEPBEultrafine | 0.0 a 101.6 b |
0.0 a 113.9 b |
0.0 a 107.5 b |
0.0 a 109.9 b |
0.0 a 112.3 b |
0.0 a 106.5 b |
0.0 a 109.2 b |
0.0 a 108.5 b |
0.0 a 106.8 b |
0.0 a 107.6 b |
0.0 a 109.8 b |
0.0 a 108.6 b |
0.0 a 109.0 b |
0.0 a 108.6 b |
|||||||
| PBE1PBE | 0.0 a 86.2 b |
0.0 a 98.0 b |
0.0 a 101.6 b |
0.0 a 115.9 b |
0.0 a 115.9 b |
0.0 a 110.2 b |
0.0 a 112.4 b |
0.0 a 107.1 b |
0.0 a 108.6 b |
0.0 a 110.9 b |
0.0 a 109.0 b |
0.0 a 109.2 b |
0.0 a 109.5 b |
0.0 a 111.6 b |
0.0 a 110.2 b |
0.0 a 110.8 b |
0.0 a 110.2 b |
||||
| HSEh1PBE | 0.0 a 85.5 b |
0.0 a 97.8 b |
0.0 a 97.8 b |
0.0 a 101.3 b |
0.0 a 115.5 b |
0.0 a 108.1 b |
0.0 a 109.9 b |
0.0 a 111.9 b |
0.0 a 106.7 b |
0.0 a 108.4 b |
0.0 a 110.5 b |
0.0 a 108.7 b |
0.0 a 108.8 b |
0.0 a 109.1 b |
0.0 a 111.3 b |
0.0 a 109.8 b |
0.0 a 110.4 b |
0.0 a 109.9 b |
|||
| TPSSh | 0.0 a 76.5 b |
0.0 a 98.4 b |
0.0 a 98.4 b |
0.0 a 103.2 b |
0.0 a 111.5 b |
0.0 a 105.0 b |
0.0 a 107.1 b |
0.0 a 109.2 b |
0.0 a 103.8 b |
0.0 a 105.0 b |
0.0 a 107.6 b |
0.0 a 105.6 b |
0.0 a 104.7 b |
0.0 a 105.9 b |
0.0 a 106.3 b |
0.0 a 107.9 b |
0.0 a 106.5 b |
0.0 a 106.7 b |
0.0 a 106.9 b |
0.0 a 106.5 b |
|
| wB97X-D | 0.0 a 85.8 b |
0.0 a 95.1 b |
0.0 a 95.0 b |
0.0 a 98.3 b |
0.0 a 113.5 b |
0.0 a 106.1 b |
0.0 a 108.0 b |
0.0 a 110.0 b |
0.0 a 105.0 b |
0.0 a 106.9 b |
0.0 a 109.3 b |
0.0 a 107.5 b |
0.0 a 107.4 b |
0.0 a 108.4 b |
0.0 a 108.5 b |
0.0 a 110.0 b |
0.0 a 109.0 b |
0.0 a 108.8 b |
0.0 a 109.1 b |
0.0 a 109.0 b |
|
| B97D3 | 0.0 a 70.0 b |
0.0 a 96.5 b |
0.0 a 96.5 b |
0.0 a 105.4 b |
0.0 a 110.0 b |
0.0 a 103.7 b |
0.0 a 106.1 b |
0.0 a 108.7 b |
0.0 a 102.7 b |
0.0 a 103.5 b |
0.0 a 106.1 b |
0.0 a 104.5 b |
0.0 a 103.2 b |
0.0 a 104.4 b |
0.0 a 105.1 b |
0.0 a 106.3 b |
0.0 a 105.3 b |
0.0 a 105.6 b |
0.0 a 105.4 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 | ||
| Moller Plesset perturbation | MP2 | 0.0 a 88.6 b |
0.0 a 99.5 b |
0.0 a 99.5 b |
0.0 a 103.3 b |
0.0 a 115.3 b |
0.0 a 108.8 b |
0.0 a 110.6 b |
0.0 a 113.0 b |
0.0 a 106.0 b |
0.0 a 109.4 b |
0.0 a 111.1 b |
0.0 a 108.7 b |
0.0 a 106.8 b |
0.0 a 108.9 b |
0.0 a 110.1 b |
0.0 a 110.1 b |
0.0 a 109.9 b |
0.0 a 110.5 b |
0.0 a 109.2 b |
0.0 a 110.2 b |
| MP2=FULL | 0.0 a 88.7 b |
0.0 a 99.5 b |
0.0 a 99.5 b |
0.0 a 103.3 b |
0.0 a 115.6 b |
0.0 a 109.2 b |
0.0 a 111.2 b |
0.0 a 113.1 b |
0.0 a 106.3 b |
0.0 a 111.3 b |
0.0 a 111.8 b |
0.0 a 108.8 b |
0.0 a 107.1 b |
0.0 a 110.7 b |
0.0 a 110.8 b |
0.0 a 110.3 b |
0.0 a 111.6 b |
0.0 a 111.2 b |
0.0 a 109.5 b |
0.0 a 111.7 b |
|
| ROMP2 | 0.0 a 88.6 b |
0.0 a 99.5 b |
0.0 a 99.5 b |
0.0 a 103.2 b |
0.0 a 115.2 b |
0.0 a 108.8 b |
0.0 a 110.6 b |
0.0 a 113.0 b |
0.0 a 106.0 b |
0.0 a 109.5 b |
0.0 a 108.7 b |
0.0 a 106.8 b |
0.0 a 108.9 b |
0.0 a 110.1 b |
0.0 a 109.2 b |
0.0 a 110.2 b |
|||||
| MP3 | 0.0 a 114.1 b |
0.0 a 108.9 b |
0.0 a 109.1 b |
0.0 a 107.2 b |
0.0 a 106.0 b |
0.0 a 107.1 b |
0.0 a 107.5 b |
0.0 a 108.0 b |
|||||||||||||
| MP3=FULL | 0.0 a 99.5 b |
0.0 a 99.5 b |
0.0 a 103.0 b |
0.0 a 114.4 b |
0.0 a 107.7 b |
0.0 a 109.5 b |
0.0 a 111.6 b |
0.0 a 105.0 b |
0.0 a 109.9 b |
0.0 a 109.9 b |
0.0 a 107.4 b |
0.0 a 106.3 b |
0.0 a 109.0 b |
0.0 a 108.7 b |
0.0 a 109.6 b |
0.0 a 107.8 b |
|||||
| MP4 | 0.0 a 99.2 b |
0.0 a 109.3 b |
0.0 a 103.2 b |
0.0 a 108.2 b |
0.0 a 105.9 b |
0.0 a 100.0 b |
0.0 a 105.5 b |
0.0 a 105.0 b |
0.0 a 106.6 b |
0.0 a 104.4 b |
0.0 a 106.9 b |
||||||||||
| MP4=FULL | 0.0 a 99.2 b |
0.0 a 109.8 b |
0.0 a 103.7 b |
0.0 a 109.2 b |
0.0 a 102.3 b |
0.0 a 107.5 b |
0.0 a 105.5 b |
0.0 a 108.7 b |
0.0 a 104.7 b |
0.0 a 108.8 b |
|||||||||||
| B2PLYP | 0.0 a 82.6 b |
0.0 a 96.2 b |
0.0 a 96.2 b |
0.0 a 99.1 b |
0.0 a 110.9 b |
0.0 a 104.2 b |
0.0 a 106.1 b |
0.0 a 108.1 b |
0.0 a 102.2 b |
0.0 a 104.3 b |
0.0 a 106.4 b |
0.0 a 104.6 b |
0.0 a 103.2 b |
0.0 a 104.8 b |
0.0 a 106.3 b |
0.0 a 105.8 b |
0.0 a 105.4 b |
0.0 a 105.9 b |
|||
| B2PLYP=FULL | 0.0 a 82.6 b |
0.0 a 96.2 b |
0.0 a 96.2 b |
0.0 a 99.1 b |
0.0 a 111.0 b |
0.0 a 104.3 b |
0.0 a 106.3 b |
0.0 a 108.2 b |
0.0 a 102.3 b |
0.0 a 104.8 b |
0.0 a 106.6 b |
0.0 a 104.7 b |
0.0 a 103.3 b |
0.0 a 105.3 b |
0.0 a 106.4 b |
0.0 a 106.3 b |
0.0 a 105.5 b |
0.0 a 106.4 b |
|||
| B2PLYP=FULLultrafine | 0.0 a 82.7 b |
0.0 a 96.2 b |
0.0 a 96.2 b |
0.0 a 99.0 b |
0.0 a 104.3 b |
0.0 a 106.3 b |
0.0 a 108.1 b |
0.0 a 102.3 b |
0.0 a 104.8 b |
0.0 a 106.6 b |
0.0 a 104.7 b |
0.0 a 106.3 b |
0.0 a 105.5 b |
0.0 a 106.3 b |
|||||||
| Configuration interaction | CID | 0.0 a 96.9 b |
0.0 a 96.9 b |
0.0 a 99.8 b |
0.0 a 113.2 b |
0.0 a 110.2 b |
0.0 a 109.1 b |
0.0 a 105.8 b |
0.0 a 107.2 b |
0.0 a 107.5 b |
0.0 a 108.1 b |
||||||||||
| CISD | 0.0 a 96.5 b |
0.0 a 96.5 b |
0.0 a 99.1 b |
0.0 a 112.1 b |
0.0 a 109.7 b |
0.0 a 108.8 b |
0.0 a 104.6 b |
0.0 a 106.7 b |
0.0 a 106.7 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 98.6 b |
0.0 a 98.6 b |
0.0 a 104.3 b |
0.0 a 110.7 b |
0.0 a 104.1 b |
0.0 a 106.3 b |
0.0 a 110.1 b |
0.0 a 102.9 b |
0.0 a 105.9 b |
0.0 a 107.9 b |
0.0 a 105.6 b |
0.0 a 102.5 b |
0.0 a 105.5 b |
0.0 a 105.8 b |
0.0 a 106.5 b |
0.0 a 105.0 b |
0.0 a 106.7 b |
|||
| QCISD(T) | 0.0 a 109.0 b |
0.0 a 110.6 b |
0.0 a 107.5 b |
0.0 a 105.4 b |
0.0 a 99.5 b |
0.0 a 104.9 b |
0.0 a 104.7 b |
0.0 a 105.8 b |
0.0 a 103.9 b |
0.0 a 106.1 b |
|||||||||||
| QCISD(T)=FULL | 0.0 a 109.5 b |
0.0 a 107.1 b |
0.0 a 108.5 b |
0.0 a 99.9 b |
0.0 a 106.9 b |
0.0 a 107.4 b |
0.0 a 105.1 b |
0.0 a 107.9 b |
0.0 a 108.0 b |
||||||||||||
| Coupled Cluster | CCD | 0.0 a 101.6 b |
0.0 a 101.6 b |
0.0 a 104.5 b |
0.0 a 113.3 b |
0.0 a 106.5 b |
0.0 a 108.4 b |
0.0 a 111.5 b |
0.0 a 104.5 b |
0.0 a 107.6 b |
0.0 a 109.2 b |
0.0 a 107.1 b |
0.0 a 105.4 b |
0.0 a 107.1 b |
0.0 a 108.1 b |
0.0 a 107.9 b |
0.0 a 107.2 b |
0.0 a 108.1 b |
|||
| CCSD | 0.0 a 111.6 b |
0.0 a 104.9 b |
0.0 a 107.1 b |
0.0 a 110.5 b |
0.0 a 103.3 b |
0.0 a 106.4 b |
0.0 a 108.2 b |
0.0 a 106.0 b |
0.0 a 103.3 b |
0.0 a 105.9 b |
0.0 a 107.2 b |
0.0 a 106.5 b |
0.0 a 106.8 b |
0.0 a 105.6 b |
|||||||
| CCSD=FULL | 0.0 a 112.0 b |
0.0 a 108.4 b |
0.0 a 109.1 b |
0.0 a 106.3 b |
0.0 a 103.7 b |
0.0 a 108.0 b |
0.0 a 106.8 b |
0.0 a 108.7 b |
0.0 a 105.9 b |
||||||||||||
| CCSD(T) | 0.0 a 109.3 b |
0.0 a 104.5 b |
0.0 a 106.6 b |
0.0 a 110.7 b |
0.0 a 102.9 b |
0.0 a 105.7 b |
0.0 a 107.8 b |
0.0 a 105.6 b |
0.0 a 99.8 b |
0.0 a 105.2 b |
0.0 a 106.6 b |
0.0 a 104.9 b |
0.0 a 106.0 b |
0.0 a 104.1 b |
0.0 a 106.3 b |
||||||
| CCSD(T)=FULL | 0.0 a 109.8 b |
0.0 a 108.6 b |
0.0 a 105.9 b |
0.0 a 100.2 b |
0.0 a 107.1 b |
0.0 a 107.6 b |
0.0 a 105.3 b |
0.0 a 108.1 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a 77.3 b |
0.0 a 106.8 b |
0.0 a 77.2 b |
0.0 a 105.1 b |
0.0 a 74.1 b |
0.0 a 74.0 b |
0.0 a 101.2 b |
||
| ROHF | 0.0 a 101.2 b |
|||||||||
| density functional | BLYP | 0.0 a 101.9 b |
||||||||
| B1B95 | 0.0 a 106.9 b |
|||||||||
| B3LYP | 0.0 a 96.5 b |
0.0 a 107.5 b |
0.0 a 93.3 b |
0.0 a 104.5 b |
0.0 a 97.1 b |
0.0 a 97.0 b |
0.0 a 104.5 b |
|||
| B3LYPultrafine | 0.0 a 104.5 b |
|||||||||
| B3PW91 | 0.0 a 109.0 b |
|||||||||
| mPW1PW91 | 0.0 a 109.4 b |
|||||||||
| M06-2X | 0.0 a 103.3 b |
|||||||||
| PBEPBE | 0.0 a 108.5 b |
|||||||||
| PBEPBEultrafine | 0.0 a 108.5 b |
|||||||||
| PBE1PBE | 0.0 a 110.1 b |
|||||||||
| HSEh1PBE | 0.0 a 109.7 b |
|||||||||
| TPSSh | 0.0 a 106.5 b |
|||||||||
| wB97X-D | 0.0 a 97.4 b |
0.0 a 111.8 b |
0.0 a 94.9 b |
0.0 a 109.1 b |
0.0 a 98.3 b |
0.0 a 98.2 b |
0.0 a 108.8 b |
|||
| B97D3 | 0.0 a 105.2 b |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a 105.0 b |
0.0 a 116.9 b |
0.0 a 101.6 b |
0.0 a 113.8 b |
0.0 a 101.4 b |
0.0 a 101.4 b |
0.0 a 109.8 b |
||
| MP2=FULL | 0.0 a 110.5 b |
|||||||||
| ROMP2 | 0.0 a 109.8 b |
|||||||||
| MP3 | 0.0 a 107.8 b |
|||||||||
| MP3=FULL | 0.0 a 108.5 b |
|||||||||
| MP4=FULL | 0.0 a 107.2 b |
|||||||||
| B2PLYP | 0.0 a 105.6 b |
|||||||||
| B2PLYP=FULL | 0.0 a 105.9 b |
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| B2PLYP=FULLultrafine | 0.0 a 105.8 b |
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| Configuration interaction | CID | 0.0 a 107.7 b |
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| CISD | 0.0 a 107.3 b |
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| Quadratic configuration interaction | QCISD | 0.0 a 106.3 b |
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| QCISD(T) | 0.0 a 105.7 b |
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| QCISD(T)=FULL | 0.0 a 106.6 b |
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| Coupled Cluster | CCD | 0.0 a 107.7 b |
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| CCSD | 0.0 a 106.7 b |
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| CCSD=FULL | 0.0 a 107.4 b |
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| CCSD(T) | 0.0 a 105.9 b |
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| CCSD(T)=FULL | 0.0 a 106.7 b |