Benchmark ab initio potential energy surface mapping of the F + CH 3 NH 2 reaction
Ab initio computations reveal several stationary points and their relative energies at the relativistic full-configuration-interaction complete-basis-set limit along the abstraction and substitution pathways of the F + CH 3 NH 2 reaction.
Elmentve itt :
| Szerzők: | |
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| Dokumentumtípus: | Cikk |
| Megjelent: |
2022
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| Sorozat: | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
24 No. 34 |
| Tárgyszavak: | |
| doi: | 10.1039/D2CP03006C |
| mtmt: | 33061561 |
| Online Access: | http://publicatio.bibl.u-szeged.hu/25724 |
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| 520 | 3 | |a Ab initio computations reveal several stationary points and their relative energies at the relativistic full-configuration-interaction complete-basis-set limit along the abstraction and substitution pathways of the F + CH 3 NH 2 reaction. | |
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