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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_1_IPA_1_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -861.21570695; Eh | |||
 | 7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_1_IPA_1_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -866.93443806; Eh | |||
 | 7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_1_IPA_1_b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -861.21428488; Eh | |||
 | 7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_1_IPA_1_b_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -866.93191719; Eh | |||
 | 7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_2_IPA_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -744.07607579; Eh | |||
 | 7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_2_IPA_0_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -748.89758791; Eh | |||
 | 20-Jan-2023 | 2-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8646841; Eh | |||
 | 16-Jan-2023 | 2-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8646841; Eh | |||
 | 4-Jul-2023 | 2-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8646841; Eh | |||
 | 4-Jul-2023 | 2-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2TZVPP | -1526.8210348; Eh | |||
 | 4-Jul-2023 | 2-s-Clout | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8666326; Eh | |||
 | 4-Jul-2023 | 2-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.7606306; Eh | |||
 | 13-Feb-2020 | /2/A2 A2 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -283.63975366; eV | |||
 | 13-Feb-2020 | /2/B2 B2 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -278.46786222; eV | |||
 | 13-Feb-2020 | /2/C2 C2 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -288.39872620; eV | |||
 | 11-Oct-2022 | 20 | Laconsay, Croix | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -768.018126726; Eh | |||
 | 7-Dec-2021 | 20 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 27-Jul-2023 | 20_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -225.970470546; Eh | |||
 | 28-Jul-2023 | 20_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -225.970470546; Eh | |||
 | 27-Jul-2023 | 20_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -226.429472351; Eh |