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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-May-2021 | /Benzylium/DFT pOtBu_Benzylium_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -503.19246378; Eh | ||||
5-May-2021 | /Benzylium/DFT pOiPr_Benzylium_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -463.87000923; Eh | ||||
5-May-2021 | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_t_butylene_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -503.17633408; Eh | ||||
5-May-2021 | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_t_butylene_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -503.17705085; Eh | ||||
5-May-2021 | /Carbocations/DFT Ethylium | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -78.86687884; Eh | ||||
5-May-2021 | /Benzylpyridinium/DFT pOiPr_BP_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -712.23860476; Eh | ||||
5-May-2021 | /Benzylium/DFT pOiPr_Benzylium_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -463.87550877; Eh | ||||
5-May-2021 | /Benzylium/DFT pOEt_Benzylium_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -424.55231322; Eh | ||||
5-May-2021 | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_tert_butylene_5 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -503.17536615; Eh | ||||
5-May-2021 | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isopropylene_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -463.85139776; Eh |
Results 21-30 of 30 (Search time: 0.002 seconds).