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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Jul-2023 | no_lysine_mechanism_TS2 | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | DEF2SVP | -1898.24586762; Eh | ||||
28-Jul-2023 | 14_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -154.826223241; Eh | ||||
27-Jul-2023 | mechanism1_INT2 | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -1897.82208070; Eh | ||||
27-Jul-2023 | mechanism2_INT3 | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -2394.80198317; Eh | ||||
27-Jul-2023 | mechanism1_TS2 | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | DEF2SVP | -1898.24586762; Eh | ||||
27-Jul-2023 | zundel_cation | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -153.124368779; Eh | ||||
27-Jul-2023 | 20_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -225.970470546; Eh | ||||
27-Jul-2023 | 8_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -329.378546245; Eh | ||||
27-Jul-2023 | 12_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -384.869628449; Eh | ||||
27-Jul-2023 | 15_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -232.580678524; Eh |
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