Browsing by Subject Computational chemistry
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Jun-2023 | FC | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -3500.41592507; Eh | |||
 | 28-Jun-2023 | HONO | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -205.701054423; Eh | |||
 | 28-Jun-2023 | IC_N | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -3629.71470483; Eh | |||
 | 28-Jun-2023 | IM1_N | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -4251.74665573; Eh | |||
 | 28-Jun-2023 | IM2_N_d | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -4251.72173844; Eh | |||
 | 28-Jun-2023 | IM2_N_q | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -4251.72311075; Eh | |||
 | 1-Apr-2025 | /NBC-Br polyrate17 | Alnsasra, Alaa | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -5420.21263694; Eh | |||
| 1-Apr-2025 | /NBC-Br polyrate_ISPE | Alnsasra, Alaa | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -5420.21263694; Eh | |||
| 1-Apr-2025 | /NBC-Br Reactant | Alnsasra, Alaa | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -5420.21263694; Eh | |||
| 1-Apr-2025 | /NBC-Br Transition_State | Alnsasra, Alaa | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | DEF2TZVP | -5420.20695242; Eh | |||
| 1-Apr-2025 | /NBC-CCH Reactant | Alnsasra, Alaa | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -425.321908103; Eh | |||
| 1-Apr-2025 | /NBC-CCH Transition_State | Alnsasra, Alaa | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -425.319801331; Eh | |||
| 1-Apr-2025 | /NBC-CCH/EF_x_axis Reactant_x+10 | Alnsasra, Alaa | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -425.322117517; Eh | |||
| 1-Apr-2025 | /NBC-CCH/EF_x_axis Reactant_x+50 | Alnsasra, Alaa | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -425.324206540; Eh | |||
| 1-Apr-2025 | /NBC-CCH/EF_x_axis Reactant_x-10 | Alnsasra, Alaa | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -425.321820867; Eh | |||
| 1-Apr-2025 | /NBC-CCH/EF_x_axis Reactant_x-50 | Alnsasra, Alaa | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -425.322788871; Eh | |||
| 1-Apr-2025 | /NBC-CCH/EF_x_axis TS_x+10 | Alnsasra, Alaa | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | DEF2TZVP | -425.319562358; Eh | |||
| 1-Apr-2025 | /NBC-CCH/EF_x_axis TS_x+50 | Alnsasra, Alaa | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | DEF2TZVP | -425.319611776; Eh | |||
| 1-Apr-2025 | /NBC-CCH/EF_x_axis TS_x-10 | Alnsasra, Alaa | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | DEF2TZVP | -425.320140235; Eh | |||
| 1-Apr-2025 | /NBC-CCH/EF_x_axis TS_x-50 | Alnsasra, Alaa | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | DEF2TZVP | -425.322491093; Eh |