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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2021 | /4-methylenecyclohexa-2,5-dien-1-one 4-methylenecyclohexa-2,5-dien-1-one_DLPNO-CCSDT | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -343.52851270; Eh | |||
 | 20-Jan-2023 | 4-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8580785; Eh | |||
 | 16-Jan-2023 | 4-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8580785; Eh | |||
 | 4-Jul-2023 | 4-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8580785; Eh | |||
 | 4-Jul-2023 | 4-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2TZVPP | -1526.8119355; Eh | |||
 | 4-Jul-2023 | 4-s-bin | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -2589.39052945; Eh | |||
 | 4-Jul-2023 | 4-s-di | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1760.2742139; Eh | |||
 | 4-Jul-2023 | 4-s-nowater | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1449.5180432; Eh | |||
 | 4-Jul-2023 | 4-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8083555; Eh | |||
 | 13-Feb-2020 | /4/A4 A4 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -283.97581071; eV | |||
 | 13-Feb-2020 | /4/B4 B4 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -278.16362598; eV | |||
 | 13-Feb-2020 | /4/C4 C4 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -288.39223680; eV | |||
 | 13-Feb-2020 | /4/D4 D4 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -283.47693027; eV | |||
 | 7-Dec-2021 | 40 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 7-Dec-2021 | 41 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 12-Aug-2023 | 41 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -857.593429186; Eh | |||
 | 21-Oct-2021 | 41r | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.21122470; eV | |||
 | 21-Oct-2021 | 42r | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.15551994; eV | |||
 | 7-Dec-2021 | 43 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 21-Oct-2021 | 43r | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.27569017; eV |