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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 | /NEUTRAL 2cpindan-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1201.6685722; Eh | ||||
10-Mar-2021 | /NEUTRAL 1bpin-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -490.3876246; Eh | ||||
10-Mar-2021 | /ANIONIC 33dan | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1598.7505344; Eh | ||||
28-Dec-2020 | Zr(OOH)2-protonated_conformer2 | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2044.01286905; Eh | ||||
11-Oct-2023 | Zr6-I-intra-w | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4559.92083897; Eh | ||||
11-Oct-2023 | Zr6-I-intra_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -4484.7682262; Eh | ||||
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 |
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