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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-May-2022 | Zn(OAc)2 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2SVP | -2235.91965262; Eh | |||
 | 7-Oct-2019 | ZnS(110)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complex | Single point | DFT | - | -209.63671770; eV | |||
 | 7-Oct-2019 | ZnSe(110)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Single point | DFT | - | -173.46626492; eV | |||
 | 17-Apr-2020 | ZnSe_bulk | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -24.75056211; eV | |||
 | 9-Feb-2023 | zoxamide_CONF100_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2129.08709732; Eh | |||
 | 9-Feb-2023 | zoxamide_CONF100_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2129.07829040; Eh | |||
 | 9-Feb-2023 | zoxamide_CONF102_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2129.08913734; Eh | |||
 | 9-Feb-2023 | zoxamide_CONF102_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2129.3580201; Eh | |||
 | 9-Feb-2023 | zoxamide_CONF102_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2129.08077250; Eh | |||
 | 9-Feb-2023 | zoxamide_CONF103_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2129.08895699; Eh | |||
 | 9-Feb-2023 | zoxamide_CONF103_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2129.08023329; Eh | |||
 | 9-Feb-2023 | zoxamide_CONF10_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2129.06106088; Eh | |||
 | 9-Feb-2023 | zoxamide_CONF11_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2129.06119663; Eh | |||
 | 9-Feb-2023 | zoxamide_CONF126_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2129.08931568; Eh | |||
 | 9-Feb-2023 | zoxamide_CONF126_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2129.3577342; Eh | |||
 | 9-Feb-2023 | zoxamide_CONF126_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2129.08043586; Eh | |||
 | 9-Feb-2023 | zoxamide_CONF127_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2129.07983743; Eh | |||
 | 9-Feb-2023 | zoxamide_CONF139_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2129.08589470; Eh | |||
 | 9-Feb-2023 | zoxamide_CONF139_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2129.07700052; Eh | |||
 | 9-Feb-2023 | zoxamide_CONF13_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2129.06096411; Eh |