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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Nov-2023 | npp-ts1-m | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | GEN | -1794.00176793; Eh | |||
 | 12-Aug-2023 | TS2 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UwB97XD | DEF2SVP | -1870.77622092; Eh | |||
 | 12-Aug-2023 | TS1 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UwB97XD | DEF2SVP | -1831.48660760; Eh | |||
 | 12-Aug-2023 | TS3 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UwB97XD | DEF2SVP | -1754.18216446; Eh | |||
 | 23-Dec-2023 | /Radical_addition_comparison TS5 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UwB97XD | DEF2SVP | -1754.18216446; Eh | |||
 | 23-Dec-2023 | /Initiation_TS TS_Initiation | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UwB97XD | DEF2SVP | -2291.50651880; Eh | |||
 | 23-Dec-2023 | /CoTMP2_pathways/no-explicit-THF TS1Co-SMD | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -1690.22282793; Eh | |||
 | 23-Dec-2023 | /SO2Ph_CO2Bn_Comparison TS_1_3 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UwB97XD | DEF2TZVP | -1833.07382977; Eh | |||
| 29-Dec-2023 | TS1HH2O-enolH2O | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1311.34281074; Eh | |||
| 23-Dec-2023 | /FeTMP2_pathways/no-explicit-THF TS1Fe-SMD | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -1668.58755865; Eh |
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