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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-Aug-2022 | ACN | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -132.76389573; Eh | ||||
5-Aug-2022 | 3-BrQ_ACN_0_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -2971.69203572; Eh | ||||
5-Aug-2022 | 3-Bromoquinoline_ACN_3a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3374.28374381; Eh | ||||
5-Aug-2022 | ACN | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -132.76017161; Eh | ||||
5-Aug-2022 | Me4N_ACN_2a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -476.76360513; Eh | ||||
5-Aug-2022 | Me4N_ACN_1a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -344.76756137; Eh | ||||
5-Aug-2022 | Me4N_ACN_0a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -212.76887236; Eh | ||||
5-Aug-2022 | ACN_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -131.97898275; Eh | ||||
5-Aug-2022 | NicotinicAcid_MeOH_0_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -434.85491029; Eh | ||||
5-Aug-2022 | MeOH_Ehigh | Haack, Alexander | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -115.09522773; Eh |
Results 11-20 of 45 (Search time: 0.001 seconds).