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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Nov-2024 | /fig_s7/spe fig_s7_int_2_aq_1 | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2741.7575973; Eh | |||
| 29-Nov-2024 | /fig_s7/spe fig_s7_int_2_aq_2 | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2818.2362893; Eh | |||
| 26-Nov-2024 | /fig_s7/spe fig_s7_int_2_aq_2 | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2818.2362893; Eh | |||
| 26-Nov-2024 | /fig_s7/spe fig_s7_int_2_aq_3_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2894.7167353; Eh | |||
| 29-Nov-2024 | /fig_s7/spe fig_s7_int_2_aq_3_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2894.7167353; Eh | |||
| 26-Nov-2024 | /fig_s7/spe fig_s7_int_3_aq_3_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2894.7607691; Eh | |||
| 29-Nov-2024 | /fig_s7/spe fig_s7_int_3_aq_3_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2894.7607691; Eh | |||
| 29-Nov-2024 | /fig_s7/spe fig_s7_int_4_aq_3_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2894.7613435; Eh | |||
| 26-Nov-2024 | /fig_s7/spe fig_s7_int_4_aq_3_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2894.7613435; Eh | |||
| 29-Nov-2024 | /fig_s7/spe fig_s7_int_5_aq_3_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2894.8091815; Eh | |||
| 26-Nov-2024 | /fig_s7/spe fig_s7_int_5_aq_3_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2894.8091815; Eh | |||
| 29-Nov-2024 | /fig_s7/spe fig_s7_int_6_aq_3_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2894.8302297; Eh | |||
| 26-Nov-2024 | /fig_s7/spe fig_s7_int_6_aq_3_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2894.8302297; Eh | |||
| 26-Nov-2024 | /fig_s7/spe fig_s7_ts_2_aq_1 | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2741.7275392; Eh | |||
| 29-Nov-2024 | /fig_s7/spe fig_s7_ts_2_aq_1 | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2741.7275392; Eh | |||
| 26-Nov-2024 | /fig_s7/spe fig_s7_ts_2_aq_2 | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2818.2106394; Eh | |||
| 29-Nov-2024 | /fig_s7/spe fig_s7_ts_2_aq_2 | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2818.2106394; Eh | |||
| 26-Nov-2024 | /fig_s7/spe fig_s7_ts_2_aq_3_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2894.7003656; Eh | |||
| 29-Nov-2024 | /fig_s7/spe fig_s7_ts_2_aq_3_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2894.7003656; Eh | |||
| 26-Nov-2024 | /fig_s7/spe fig_s7_ts_2_ins_aq_3 | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2894.6878235; Eh |