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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Jul-2018 | /Vacancy_alpha/Vacancy_alpha Vacancy_diffusion_in_alpha-Ni(OH)2 | Elbaz, Yuval | vasp; 5.3.3; 18Dez12 (build Jan 06 2015 13:04:21) complex | Geometry optimization | PBE+U | - | -98.22908164; eV | |||
 | 2-Jul-2018 | /Vacancy_NiOH2 Vacancy_diffusion_in_b-NiOH2 | Elbaz, Yuval | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | PBE+U | - | -194.33978439; eV | |||
 | 2-Jul-2018 | /Vacancy_NiOOH Vacancy_diffusion_in_NiOOH | Elbaz, Yuval | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | PBE+U | - | -232.27688712; eV | |||
 | 8-Aug-2022 | val-pd-dmso | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -1786.45748299; Eh | |||
 | 8-Aug-2022 | val-TS-DR | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2221.17913741; Eh | |||
 | 8-Aug-2022 | val-TS-DS | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2221.16706162; Eh | |||
 | 8-Aug-2022 | val-TS-UR | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2221.15874570; Eh | |||
 | 8-Aug-2022 | val-TS-US | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2221.17048505; Eh | |||
 | 24-Feb-2023 | validamycin_CONF12_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1816.07569730; Eh | |||
 | 24-Feb-2023 | validamycin_CONF12_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1816.5715396; Eh | |||
 | 24-Feb-2023 | validamycin_CONF22_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1816.07282260; Eh | |||
 | 24-Feb-2023 | validamycin_CONF24_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1816.08192697; Eh | |||
 | 24-Feb-2023 | validamycin_CONF24_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1816.5710455; Eh | |||
 | 24-Feb-2023 | validamycin_CONF24_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1816.14251689; Eh | |||
 | 24-Feb-2023 | validamycin_CONF24_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1816.6303027; Eh | |||
 | 24-Feb-2023 | validamycin_CONF24_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1816.14705825; Eh | |||
 | 24-Feb-2023 | validamycin_CONF24_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) | -1816.6374609; Eh | |||
 | 24-Feb-2023 | validamycin_CONF72_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1816.08149412; Eh | |||
 | 24-Feb-2023 | validamycin_CONF72_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1816.5709731; Eh | |||
 | 24-Feb-2023 | validamycin_CONF72_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1816.14384409; Eh |