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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-May-2024 | C6H5OH-i_o-H+ | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | AUG-CC-PVTZ | -307.865093447; Eh | |||
| 31-May-2024 | C6H5OH-m_p-H+ | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | AUG-CC-PVTZ | -307.876594617; Eh | |||
| 31-May-2024 | C6H6OH-o_m-H+-anti-H2O | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | AUG-CC-PVTZ | -384.365759129; Eh | |||
| 31-May-2024 | C6H5OH-i_Ox-H+ | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | AUG-CC-PVTZ | -307.819156770; Eh | |||
| 2-Jun-2024 | H3O2+_scan | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | AUG-CC-PVTZ | -151.782111431; Eh | |||
| 2-Jun-2024 | H3O2_scan | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | AUG-CC-PVTZ | -152.243293867; Eh | |||
| 31-May-2024 | C6H6OH-i_o-H+-anti-H2O | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | AUG-CC-PVTZ | -384.356182588; Eh | |||
| 31-May-2024 | C6H5OH-o_m-H+ | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | AUG-CC-PVTZ | -307.874568450; Eh | |||
| 31-May-2024 | C6H6-i_o-H+ | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | AUG-CC-PVTZ | -232.616220875; Eh | |||
 | 28-Mar-2024 | /benchmark TS1_b3lyp | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | 6-31G(D,P) | -772.778957220; Eh |
Results 31-40 of 49 (Search time: 0.002 seconds).