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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Nov-2024 | /table_s4 PMPPPR | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ CC-PVTZ | -3459.9184383; Eh | |||
| 29-Nov-2024 | /table_s4 PPMPPS | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ CC-PVTZ | -3459.9352678; Eh | |||
| 26-Nov-2024 | fig_s6_int_2_aq_1 | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2741.7575973; Eh | |||
 | 7-May-2024 | /Pathway_A A9_NEt3 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -4096.78845443; Eh | |||
 | 7-May-2024 | /Pathway_A TSA9_NEt3 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -4096.75746784; Eh | |||
 | 16-Sep-2024 | Depside- | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2TZVP | -994.0840691; Eh | |||
 | 27-Feb-2024 | H2 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -1.17360209844; Eh | |||
| 26-Nov-2024 | fig_s6_int_5_aq_3 | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2894.00471281; Eh | |||
| 29-Nov-2024 | /table_s4 PMMMPS | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ CC-PVTZ | -3459.9242654; Eh | |||
| 26-Nov-2024 | fig_s6_ts_5_aq_3 | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2893.97045146; Eh |
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- 1 2023