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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-Jul-2024 | c60_X_complex_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -3471.60693949; Eh | ||||
5-Jul-2024 | c60_X_ts_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ | -3471.58215441; Eh | ||||
5-Jul-2024 | 2a_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -3471.66402501; Eh | ||||
5-Jul-2024 | 12_ts_4_bis_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -3442.13505051; Eh | ||||
5-Jul-2024 | 11_ts_4_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -3442.14774262; Eh | ||||
5-Jul-2024 | 06_Rh_X_bis_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3442.18053843; Eh | ||||
5-Jul-2024 | 04_XIII_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3442.16855801; Eh | ||||
5-Jul-2024 | 03_XII_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3442.12648421; Eh | ||||
5-Jul-2024 | 05_Rh_X_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3442.16500979; Eh | ||||
5-Jul-2024 | 02_XI_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3442.18055781; Eh |
Results 1-10 of 32 (Search time: 0.001 seconds).