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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Oct-2025 | alt_ts_3 | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -4496.3586409; Eh | |||
| 27-Oct-2025 | rh_rd | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -3841.4263711; Eh | |||
| 27-Oct-2025 | alt_ts_5_endo | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP; RM06L | CC-PVDZ CC-PVTZ | -1584.120093; Eh | |||
| 27-Oct-2025 | ts_4 | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -4368.3049877; Eh | |||
| 27-Oct-2025 | 4c_exo | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ | -1584.2259718; Eh | |||
| 27-Oct-2025 | ts_1 | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -3442.4274224; Eh | |||
| 27-Oct-2025 | ma | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ | -398.837151; Eh | |||
| 27-Oct-2025 | alt_iii_tfa_2 | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -4496.3687901; Eh | |||
| 27-Oct-2025 | iii_tfa_1 | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -3969.4175832; Eh | |||
| 27-Oct-2025 | ii_tfa_2 | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -4496.3819613; Eh |
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Date issued
- 12 2023