Browsing by Title
Showing results 1603 to 1622 of 5926
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Apr-2024 | /Electronic_spectra cam_uv_opt_w_al_2trans | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP | -7837.90836678; Eh | |||
 | 4-Oct-2021 | /etoh4_dicopper etoh4_diCu_DaltB_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /etoh4_dicopper etoh4_diCu_DaltB_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /etoh4_dicopper etoh4_diCu_DaltB_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /etoh4_dicopper etoh4_diCu_Ealt-sym_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /etoh4_dicopper etoh4_diCu_Ealt-sym_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /etoh4_dicopper etoh4_diCu_Ealt-sym_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /etoh4_dicopper etoh4_diCu_F_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /etoh4_dicopper etoh4_diCu_F_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /etoh4_dicopper etoh4_diCu_F_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /etoh4_dicopper etoh4_diCu_G-XRAY_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /etoh4_dicopper etoh4_diCu_G-XRAY_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /etoh4_dicopper etoh4_diCu_G-XRAY_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 10-Apr-2024 | explsolv_alc6f5 | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -2698.53617358; Eh | |||
 | 10-Apr-2024 | explsolv_bc6f5 | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -2480.78339420; Eh | |||
 | 23-Jun-2020 | /extendedQM H6H_ONIOM_ES_extended | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -235.2462781; Eh | |||
 | 23-Jun-2020 | /extendedQM H6H_ONIOM_HAT1-C6_extended | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -229.684588; Eh | |||
 | 23-Jun-2020 | /extendedQM H6H_ONIOM_HAT1-C7_extended | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -231.3505186; Eh | |||
 | 18-Oct-2022 | fcn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -191.7140447; Eh | |||
 | 19-Oct-2022 | fcn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -191.7140447; Eh |