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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2023 | 11-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1502.3273807; Eh | |||
 | 4-Jul-2023 | 11-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2TZVPP | -1503.2491454; Eh | |||
 | 4-Jul-2023 | 11-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1502.3273807; Eh | |||
 | 4-Jul-2023 | 11-s-nowater | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1425.944343; Eh | |||
 | 4-Jul-2023 | 11-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -1502.31017740; Eh | |||
 | 27-Jul-2023 | 11_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -420.353161435; Eh | |||
 | 28-Jul-2023 | 11_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -420.353161435; Eh | |||
 | 27-Jul-2023 | 11_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -420.768467844; Eh | |||
 | 28-Jul-2023 | 11_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -420.768467844; Eh | |||
 | 1-Feb-2022 | 11b | Laconsay, Croix | Gaussian; 16; AS64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | - | |||
 | 3-May-2023 | 11b_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -855.45980577; Eh | |||
 | 3-May-2023 | 11b_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -852.32054303; Eh | |||
 | 4-Jun-2018 | 11DMF | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -650.250841566; Eh | |||
 | 4-Jun-2018 | 11F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -802.569023092; Eh | |||
 | 21-Oct-2021 | 11r | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.12047117; eV | |||
 | 21-Oct-2021 | 11rd | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.11687400; eV | |||
 | 21-Oct-2021 | 11rd_t | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.21255834; eV | |||
 | 10-Nov-2022 | 12 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -2641.93821652; Eh | |||
 | 1-Feb-2022 | 12 | Laconsay, Croix | Gaussian; 16; AS64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | - | |||
 | 7-Dec-2021 | 12 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - |