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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 31-Mar-2023 | Mevinphos_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1067.81895886; Eh | |||
![]() | 31-Mar-2023 | LPAGMSAKMLGGVFKID | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -6471.93286776; Eh | |||
![]() | 31-Mar-2023 | TNNMFIKDIHIKFHE | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -6748.45773431; Eh | |||
![]() | 31-Mar-2023 | YWHKNKYVLTYSCLFAA | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -7440.90886849; Eh | |||
![]() | 31-Mar-2023 | Thymine_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -454.53745271; Eh |
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