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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | /2Fe/E_o_h2o_iv/LS 2Fe_Eo-LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1272.94919691; Eh | |||
 | 5-May-2020 | /2Fe/E_o_h2o_v 2Fe_Eo5 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1272.71173817; Eh | |||
 | 5-May-2020 | /2Fe/E_o_oh_v 2Fe_Eo5-conc_rerun | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1272.29266690; Eh | |||
 | 5-May-2020 | /2Fe/E_oh_h2o_iii/HS 2Fe_Eoh-HS-b_3e-1 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1273.58231888; Eh | |||
 | 5-May-2020 | /2Fe/E_oh_h2o_iii/LS 2Fe_Eoh-LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1273.59158977; Eh | |||
 | 5-May-2020 | /2Fe/E_oh_h2o_iv/HS 2FeIV_Eoh-HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1273.35997806; Eh | |||
 | 5-May-2020 | /2Fe/E_oh_h2o_iv/LS 2FeIV_Eoh-LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1273.37736002; Eh | |||
 | 5-May-2020 | /2Fe/Eoh_oh/HS 2Fe_Eoh-oh-HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1272.91783503; Eh | |||
 | 5-May-2020 | /2Fe/Eoh_oh/LS 2Fe_Eoh-oh-LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1272.94166821; Eh | |||
 | 20-Feb-2024 | 2n_6h | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 16 2019 13:19:51) gamma-only | Geometry optimization | DFT | - | -811.82429386; eV | |||
| 20-Feb-2024 | 2n_6h | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Geometry optimization | DFT | - | -373.65089532; eV | |||
| 20-Feb-2024 | 2n_6h | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Geometry optimization | DFT | - | -374.67820824; eV | |||
| 20-Feb-2024 | 2n_6h | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Feb 19 2023 10:37:11) gamma-only | Single point | DFT | - | -813.08262967; eV | |||
| 6-Nov-2023 | 2Ni-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -432.10537410; eV | |||
| 6-Nov-2023 | 2Ni-CeO2_other_unstable_configuration_1 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -431.50142479; eV | |||
| 6-Nov-2023 | 2Ni-CeO2_other_unstable_configuration_2 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -430.51503074; eV | |||
| 6-Nov-2023 | 2Ni-CeO2_other_unstable_configuration_3 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -431.13151542; eV | |||
| 6-Nov-2023 | 2Ni-CeO2_other_unstable_configuration_4 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -431.60621713; eV | |||
| 6-Nov-2023 | 2Ni-CeO2_other_unstable_configuration_5 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -429.66509502; eV | |||
 | 24-Oct-2023 | 2oxy,_dir_Ag140_2oxy_4fold_comb2 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -357.57381740; eV |