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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O clean_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -659.84337788; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O CO2_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -682.00291107; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O CO_excited | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Single point | DFT | - | -675.11643769; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O CO_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -675.97062387; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O H2bothtoO_excited | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Single point | DFT | - | -664.66441876; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O H2bothtoO_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -664.93091296; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O H2compldissoc_excited | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Single point | DFT | - | -665.67364151; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O H2compldissoc_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -666.43695809; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O H2mol_excited | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Single point | DFT | - | -666.08895722; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O H2mol_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -667.01168160; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O H2partdissoc_excited | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Single point | DFT | - | -666.20359878; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O H2partdissoc_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -666.76405368; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/1H2O clean_excited | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Single point | DFT | - | -674.55074679; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/1H2O clean_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -675.25602900; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/2H2O clean_excited | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Single point | DFT | - | -689.75975178; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/2H2O clean_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -690.22840519; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/2H2O CO2_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -713.68077534; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/2H2O CO_excited | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Single point | DFT | - | -704.98001853; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/2H2O CO_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -705.74192631; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/3H2O clean_excited | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Single point | DFT | - | -704.60097054; eV |