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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Oct-2022 | b(oh)3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -251.2274062; Eh | |||
 | 21-May-2019 | B1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -3674.6287284; Eh | |||
 | 14-Feb-2023 | B3LYP_complex_l132 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-311++G(D,P) GEN | -2435.3786735; Eh | |||
 | 14-Feb-2023 | B3LYP_complex_l95 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-311++G(D,P) GEN | -2356.6989743; Eh | |||
 | 26-Aug-2020 | /Bodsep_benzene bodsep_d3h_benz_0_1_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene bodsep_d3h_benz_0_1_lt01_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene bodsep_d3h_benz_0_1_lt02_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene bodsep_d3h_benz_0_1_lt03_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene bodsep_d3h_benz_0_1_lt04_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene bodsep_d3h_benz_0_1_lt05_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene bodsep_d3h_benz_0_1_lt06_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene bodsep_d3h_benz_0_1_lt07_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene bodsep_d3h_benz_0_1_lt08_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene bodsep_d3h_benz_0_1_lt09_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene bodsep_d3h_benz_0_1_lt10_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene bodsep_d3h_benz_0_1_lt11_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene bodsep_d3h_benz_0_1_lt2_01_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene bodsep_d3h_benz_0_1_lt2_02_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene bodsep_d3h_benz_0_1_lt2_03_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene bodsep_d3h_benz_0_1_lt2_04_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - |