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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Apr-2019 | /Catalytic_cycle_1 I5Anti_Si_Up_Trans_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -2278.28655131; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 T6Anti_Si_Up_Trans_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -2278.27843489; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 T5Anti_Si_Up_Trans_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | - | -2278.26016321; Eh | ||||
13-Sep-2023 | tame4_H2eta1_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -217.673038118; Eh | ||||
13-Sep-2023 | zrcl5-H2eta1_vacuum1 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB3LYP | 6-31+G* SDD GENECP | -2349.66847119; Eh | ||||
13-Sep-2023 | ticl3_H2eta1_vacuum1 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB3LYP | 6-31+G* SDD GENECP | -1439.97325660; Eh | ||||
13-Sep-2023 | nbnh24-H2eta1_vacuum | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -281.883825414; Eh | ||||
13-Sep-2023 | mosh3_H2eta1_vacuum | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -1265.51951634; Eh | ||||
13-Sep-2023 | ircoph32_H2eta1_vacuum1 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB3LYP | 6-31+G* SDD GENECP | -905.021697627; Eh | ||||
13-Sep-2023 | fecl2-H2eta1_vacuum | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | UB3LYP | 6-31+G* SDD GENECP | -1045.23427025; Eh |
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