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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 28-Dec-2020 | TS_H-transfer_(TS-Hw) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1968.89267991; 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 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 1bpin-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -582.154586978; Eh | |||
![]() | 28-Dec-2020 | TS_Oa-transfer-carvone_7-8 | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | GEN | -2357.14805484; Eh | |||
![]() | 11-Oct-2023 | Zr6-TS1-intra | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4483.47335351; 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 |
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