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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_ts_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ | -3471.58215441; 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 | 10_ts_3_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -3442.11600366; Eh | ||||
5-Jul-2024 | 08_ts_1_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -3442.12232956; Eh | ||||
5-Jul-2024 | 09_ts_2_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -3442.11699474; Eh | ||||
5-Jul-2024 | 07_ts_2_bis_aq_2_opt_freq_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -3595.3656499; Eh | ||||
5-Jul-2024 | 10_ts_5_aq_2_opt_freq_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -3442.4841561; Eh | ||||
5-Jul-2024 | 09_ts_4_aq_2_opt_freq_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -3595.3945084; Eh | ||||
5-Jul-2024 | 08_ts_3_aq_2_opt_freq_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -3595.4109596; Eh |
Results 1-10 of 10 (Search time: 0.001 seconds).