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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Jun-2021 | /ORCA_calculations A4_gas | Haack, Alexander | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP | -467.60786796; Eh | |||
 | 14-Jun-2021 | /ORCA_calculations A1_gas | Haack, Alexander | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP | -467.62094767; Eh | |||
 | 14-Jun-2021 | /ORCA_calculations 94_fragment | Haack, Alexander | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP | -318.70044322; Eh | |||
 | 14-Jun-2021 | /ORCA_calculations NH2CN | Haack, Alexander | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP | -148.76902768; Eh | |||
 | 14-Jun-2021 | /ORCA_calculations HNCNH | Haack, Alexander | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP | -148.77112223; 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 | KLVFFVHHQKLVFYR | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -6549.65293394; Eh | |||
 | 31-Mar-2023 | IPAIAGAIGGLIRK | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -4547.64767801; Eh | |||
 | 31-Mar-2023 | KRIVQRIKDFLR | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -5303.61745072; Eh | |||
 | 31-Mar-2023 | LPAGMSAKMLGGVFKID | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -6471.93286776; Eh |
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