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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Nov-2022 | 3 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1222.09902060; Eh | ||||
10-Nov-2022 | 1A | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1353.64779350; Eh | ||||
10-Nov-2022 | 4A_ | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -2188.04379115; Eh | ||||
10-Nov-2022 | TS4A | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -2070.02878958; Eh | ||||
10-Nov-2022 | R2-PdL2 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -2097.30432253; Eh | ||||
10-Nov-2022 | 5 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1335.45218513; Eh | ||||
10-Nov-2022 | 5-7b | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -4496.24369569; Eh | ||||
10-Nov-2022 | 3-7b | Liu, Lin | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -4382.87189070; Eh | ||||
10-Nov-2022 | TS16 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -4496.24977409; Eh | ||||
10-Nov-2022 | R2c-PdL2 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -4657.32413951; Eh |
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