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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Feb-2019 | gaussian01 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | - | ||||
12-Dec-2022 | SC5OMeB_RNaphth | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | ZDO | -0.585157536596; Eh | ||||
12-Dec-2022 | SC5OMeB_ScPr | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | ZDO | -0.623107508040; Eh | ||||
12-Dec-2022 | SC5OMeB_4CHCl3 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | ZDO | -0.955296873082; Eh | ||||
12-Dec-2022 | SC5OMeB_RNaphth_MD | Lledó, Agustí | Amber; 20 | Molecular Dynamics | - | - | -0.6314864697599999; Eh | ||||
12-Dec-2022 | SC5OMeB_ScPr_MD | Lledó, Agustí | Amber; 20 | Molecular Dynamics | - | - | -0.72308627904; Eh | ||||
12-Dec-2022 | SC5OMeB_MD | Lledó, Agustí | Amber; 20 | Molecular Dynamics | - | - | -0.7012501344; Eh | ||||
2-Aug-2023 | tBuPh_C5_OH_MeOH | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DGDZVP | -5092.81932019; Eh | ||||
2-Aug-2023 | tBuPh_C5_OH_MeOH_C70 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | - | ||||
2-Aug-2023 | tBuPh_C5_OH_MeOH_C60 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | VSTO-6G | - |
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- 3 2023