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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Feb-2024 | freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Feb 19 2023 10:37:11) gamma-only | Frequencies | DFT | - | -785.68463614; eV | ||||
20-Feb-2024 | freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Frequencies | DFT | - | -373.41885842; eV | ||||
20-Feb-2024 | freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Frequencies | DFT | - | -355.29603074; eV | ||||
20-Feb-2024 | freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Frequencies | DFT | - | -374.67818869; eV | ||||
20-Feb-2024 | freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Frequencies | DFT | - | -353.76233067; eV | ||||
20-Feb-2024 | freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 16 2019 13:19:51) gamma-only | Frequencies | DFT | - | -790.85473301; eV | ||||
20-Feb-2024 | freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Feb 19 2023 10:37:11) gamma-only | Frequencies | DFT | - | -792.08899718; eV | ||||
20-Feb-2024 | freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 16 2019 13:19:51) gamma-only | Frequencies | DFT | - | -792.17210191; eV | ||||
20-Feb-2024 | freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 16 2019 13:19:51) gamma-only | Frequencies | DFT | - | -791.87338427; eV | ||||
20-Feb-2024 | freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 16 2019 13:19:51) gamma-only | Frequencies | DFT | - | -813.08263218; eV | ||||
20-Feb-2024 | freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Frequencies | DFT | - | -19.54768126; eV | ||||
20-Feb-2024 | freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Frequencies | DFT | - | -16.65053640; eV | ||||
20-Feb-2024 | freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Frequencies | DFT | - | -6.77156347; eV | ||||
14-Nov-2023 | freq_Pd_H_Ph_IM3 | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBE1PBE | DEF2SVP | -2240.38486935; Eh | ||||
14-Feb-2024 | frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | 55.12300318; eV | ||||
14-Feb-2024 | frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | 67.67038486; eV | ||||
14-Feb-2024 | frequency | Ciotti, Anna | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Frequencies | DFT | - | 59.52166325; eV | ||||
14-Feb-2024 | frequency | Ciotti, Anna | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Frequencies | DFT | - | 66.27745148; eV | ||||
14-Feb-2024 | frequency | Ciotti, Anna | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Frequencies | DFT | - | 62.99251924; eV | ||||
14-Feb-2024 | frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | 64.58607145; eV |