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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 33pin-aduct | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1364.08483438; Eh | ||||
10-Mar-2021 | /ANIONIC/TS 1cpin-aduct | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -773.870609760; Eh | ||||
10-Mar-2021 | /ANIONIC/TS 1adan-aduct | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -651.884664343; Eh | ||||
10-Mar-2021 | /ANIONIC/TS 33pin-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1364.06403122; 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 | /NEUTRAL 32pindan-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -1381.28732634; Eh | ||||
10-Mar-2021 | /NEUTRAL 2a2pin-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -861.6728786; Eh | ||||
10-Mar-2021 | /ANIONIC/TS 1apin-aduct | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -542.855130666; 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 |
Results 111-120 of 167 (Search time: 0.001 seconds).