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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Oct-2025 | i_tfa_2 | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -4496.3591991; Eh | |||
| 27-Oct-2025 | rh_1a | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -3442.4439662; Eh | |||
| 27-Oct-2025 | 3c_endo | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ | -1983.1233485; Eh | |||
| 27-Oct-2025 | ts_5_endo | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP; RM06L | CC-PVDZ CC-PVTZ | -1983.0502696; Eh | |||
| 27-Oct-2025 | ts_5_exo | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP; RM06L | CC-PVDZ CC-PVTZ | -1983.0422198; Eh | |||
| 27-Oct-2025 | 1a | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ | -1185.2413865; Eh | |||
| 27-Oct-2025 | rd | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ | -1584.2213286; Eh | |||
| 27-Oct-2025 | alt_ts_4 | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -3442.4708392; Eh | |||
| 27-Oct-2025 | alt_iii_tfa_0 | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -3442.4937299; Eh | |||
| 27-Oct-2025 | ts_3_tfa_2 | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -4496.3534599; Eh |
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Date issued
- 12 2023