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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Nov-2022 | 11 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1691.93149460; Eh | ||||
10-Nov-2022 | TS17 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1578.48485619; Eh | ||||
10-Nov-2022 | TS18 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1691.85068886; Eh | ||||
10-Nov-2022 | TS20 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1465.15125258; Eh | ||||
10-Nov-2022 | 22 | Liu, Lin | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -2471.45481171; Eh | ||||
10-Nov-2022 | TS22 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -2520.37223232; Eh | ||||
10-Nov-2022 | COM4-6b | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -4382.87835284; Eh | ||||
10-Nov-2022 | L1CuCl | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -961.308976882; Eh | ||||
10-Nov-2022 | B2pin2 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) | -508.031060965; Eh | ||||
10-Nov-2022 | TS1 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1222.04045268; Eh |
Results 31-40 of 86 (Search time: 0.001 seconds).