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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-May-2024 | C6H6OH-m-H+-syn-H2O | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | AUG-CC-PVTZ | -384.380487740; Eh | |||
| 31-May-2024 | C6H6OH-o_m-H+-syn-H2O | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | AUG-CC-PVTZ | -384.364374648; Eh | |||
| 31-May-2024 | C6H6OH-o-H+-syn-H2O | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | AUG-CC-PVTZ | -384.403199081; Eh | |||
| 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 | H2O+ | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | AUG-CC-PVTZ | -76.0003009278; Eh | |||
| 31-May-2024 | HO | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | AUG-CC-PVTZ | -75.7685986671; 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 | C6H6OH-o-H+-anti-H2O | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | AUG-CC-PVTZ | -384.405153075; Eh | |||
| 31-May-2024 | H2O_vertical_electron_capture | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | AUG-CC-PVTZ | -76.461932; Eh |
Results 1-10 of 47 (Search time: 0.001 seconds).