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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2023 | MECLOFENAMIC_ACID_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1666.19674377; Eh | ||||
31-Mar-2023 | MECLOFENAMIC_ACID_3 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1666.17412288; Eh | ||||
31-Mar-2023 | MELOXICAM_3 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1803.28415395; Eh | ||||
31-Mar-2023 | METHCHLORETHAMINE | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1172.72556828; Eh | ||||
31-Mar-2023 | METHIMAZOLE_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -664.13585826; Eh | ||||
31-Mar-2023 | METHIMAZOLE_1 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -664.07952105; Eh | ||||
31-Mar-2023 | METHIMAZOLE_4 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -664.12870251; Eh | ||||
31-Mar-2023 | METHIMAZOLE_3 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -664.08141596; Eh | ||||
31-Mar-2023 | METHYL_26_DICHLORONICOTINATE_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1395.76126510; Eh | ||||
31-Mar-2023 | METHYLENE_BLUE | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1182.81792455; Eh |
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- 1038 Orca