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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Mar-2022 | 3 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1371.83549715; Eh | |||
 | 7-Dec-2021 | 3 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 23-Jan-2024 | 3 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -1106.89932704; Eh | |||
 | 9-Jan-2024 | 3 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GEN | -1471.5790158; Eh | |||
 | 9-Jan-2024 | 3 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) GEN | -1471.6172483; Eh | |||
| 3-Feb-2024 | 3 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | RTPSSTPSS | DEF2SVP | -2641.08616173; Eh | |||
| 21-Apr-2024 | 3 | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -2094.24557012; Eh | |||
 | 30-Apr-2024 | 3 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -804.624787286; Eh | |||
 | 26-Sep-2023 | (3,0,1)_3 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1315.38069041; eV | |||
 | 26-Sep-2023 | (3,1,0)_1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1323.30802086; eV | |||
 | 26-Sep-2023 | (3,1,2)_1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1324.23542066; eV | |||
 | 26-Sep-2023 | (3,2,0)_1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1320.05266896; eV | |||
 | 26-Sep-2023 | (3,2,3)_1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1315.07703400; eV | |||
 | 26-Sep-2023 | (3,3,1)_1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1220.72392887; eV | |||
 | 26-Sep-2023 | (3,3,1)_2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1317.05484998; eV | |||
 | 10-Nov-2022 | 3-6a | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -3319.50288779; Eh | |||
 | 10-Nov-2022 | 3-7a | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -3432.86071751; Eh | |||
 | 10-Nov-2022 | 3-7b | Liu, Lin | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -4382.87189070; Eh | |||
 | 11-Nov-2019 | 3-_layer_IP | Mukherjee, Madhubani | Orca; 4.0; CURRENT | Single point | RHF; HFFRAGMENTINTERACTION | - | -18158.43963682; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_1a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3108.72932812; Eh |