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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Jul-2020 | HI2at | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -9867.39741685; Eh | ||||
7-Jul-2020 | MECP1s_b | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31G* SDD GENECP | -10019.8226680; Eh | ||||
7-Jul-2020 | HMECP1ct | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31G* SDD GENECP | -9867.43466793; Eh | ||||
7-Jul-2020 | HMECP0ct | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31G* SDD GENECP | -9867.35825168; Eh | ||||
7-Jul-2020 | HMECP1cs | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31G* SDD GENECP | -9867.43467390; Eh | ||||
7-Jul-2020 | TS1b | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -10019.8049672; Eh | ||||
7-Jul-2020 | MECP1s | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31G* SDD GENECP | -10019.8806809; Eh | ||||
7-Jul-2020 | P1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* GENECP | -1222.03856755; Eh | ||||
7-Jul-2020 | TS1a | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -10019.7996119; Eh | ||||
7-Jul-2020 | HI2bs | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -9867.47720105; Eh |
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