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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-May-2021 | /Alcohols Benzyl_Alcohol_DLPNO-CCSDT | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -343.89504514; Eh | ||||
5-May-2021 | /Pyridine Pyridine_-_DLPNO-CCSDT | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -246.78542710; Eh | ||||
5-May-2021 | /Benzylpyridinium/DLPNO-CCSDT pOEt_BP_3 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -668.82046122; Eh | ||||
5-May-2021 | /Benzylpyridinium/DFT pOtBu_BP | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -751.55336216; Eh | ||||
5-May-2021 | /Benzylpyridinium/DFT pOEt_BP_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization | - | def2-TZVPP | -672.91570112; Eh | ||||
5-May-2021 | /Benzylium/DLPNO-CCSDT pOtBu_Benzylium_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -500.09023468; Eh | ||||
5-May-2021 | /Benzylium/DFT pOEt_Benzylium_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -424.55092588; Eh | ||||
5-May-2021 | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Isopropylene_4 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -461.02445068; Eh | ||||
5-May-2021 | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Isopropylene_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -461.02455876; Eh | ||||
5-May-2021 | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Ethylene_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization | - | def2-TZVPP | -424.52638097; Eh |
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