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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 10-Mar-2021 | /ANIONIC/TS 1cpin-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -773.856760396; Eh | |||
![]() | 10-Mar-2021 | /ANIONIC/TS 1apin-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -542.848414971; Eh | |||
![]() | 10-Mar-2021 | /ANIONIC/TS 2a2pin-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -953.462619255; Eh | |||
![]() | 10-Mar-2021 | /ANIONIC/TS 1aNpin-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -503.092152221; Eh | |||
![]() | 10-Mar-2021 | /ANIONIC/TS 1adan-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -651.872764508; Eh | |||
![]() | 10-Mar-2021 | /ANIONIC/TS 1aPhF-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1611.74339404; Eh | |||
![]() | 10-Mar-2021 | /ANIONIC/TS 1bpin-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -582.154586978; Eh | |||
![]() | 10-Mar-2021 | /ANIONIC/TS 33dan-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1691.13346618; Eh | |||
![]() | 10-Mar-2021 | /ANIONIC/TS 1ames-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -855.558745270; Eh | |||
![]() | 14-Oct-2021 | /DIRECT TSA-DIRECT | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1503.11668137; Eh |
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