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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | /3Fe/E_o_h2o_v 3Fe_O5-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 | -1271.49228288; Eh | |||
 | 5-May-2020 | /3Fe/E_o_oh_v 3Fe_O5_other | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1271.07264453; Eh | |||
 | 5-May-2020 | /3Fe/E_oh_h2o_iii/LS 3Fe_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 | -1272.37361424; Eh | |||
 | 5-May-2020 | /3Fe/E_oh_h2o_iv/HS 3FeIV_OH-HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1272.13910694; Eh | |||
 | 5-May-2020 | /3Fe/E_oh_h2o_iv/LS 3FeIV_OH-LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1272.15661041; Eh | |||
 | 5-May-2020 | /3Fe/Eoh_oh/HS 3Fe_OH-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 | -1271.70212665; Eh | |||
 | 5-May-2020 | /3Fe/Eoh_oh/LS 3Fe_OH-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 | -1271.72491083; Eh | |||
 | 16-Mar-2021 | 3intI_T_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2SVP | - | |||
 | 16-Mar-2021 | 3intI_T_TZVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2TZVP | - | |||
 | 16-Mar-2021 | 3intII_T_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2SVP | - | |||
 | 24-Oct-2023 | 3oxy,_dir_Ag140_3oxy_4fold_close | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -363.52908468; eV | |||
 | 24-Oct-2023 | 3oxy,_dir_Ag140_3oxy_4fold_inline | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -363.41503212; eV | |||
 | 9-Jan-2024 | 3prime | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | -1471.5853731; Eh | |||
 | 9-Jan-2024 | 3prime | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | -1471.6251518; Eh | |||
 | 9-Jan-2024 | 3prime_catalyst | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -2727.0666908; Eh | |||
 | 9-Jan-2024 | 3prime_catalyst | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GEN | -2727.00428422; Eh | |||
 | 9-Jan-2024 | 3primeprime | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GEN | -1471.5861066; Eh | |||
 | 9-Jan-2024 | 3primeprime | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) GEN | -1471.6243199; Eh | |||
 | 16-Mar-2021 | 3tsI_T_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2SVP | - | |||
 | 16-Mar-2021 | 3tsII_T_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2SVP | - |