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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 22-Feb-2020 | TScisVI_VII | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3060.27969006; Eh | |||
![]() | 22-Feb-2020 | TSVII_VIII | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3060.28845798; Eh | |||
![]() | 22-Feb-2020 | XIX | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2981.43050586; Eh | |||
![]() | 22-Feb-2020 | XIV | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3060.33694360; Eh | |||
![]() | 22-Feb-2020 | TScisVI_VII_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3061.1834449; Eh | |||
![]() | 22-Feb-2020 | TSVII_VIII_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3061.1927065; Eh | |||
![]() | 22-Feb-2020 | XIV_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3061.2353749; Eh | |||
![]() | 22-Feb-2020 | XIX_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -2982.3123692; Eh | |||
![]() | 22-Feb-2020 | TSXII_XIV | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3060.27408989; Eh | |||
![]() | 22-Feb-2020 | TSXII_XV | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3060.26941200; Eh |
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