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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Apr-2024 | EtOAc+H_mixed_b | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -692.71277043; Eh | |||
| 17-Apr-2024 | EtOAc+H_mixed_a | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -692.72070029; Eh | |||
| 17-Apr-2024 | EtOAc+H_dimer | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -616.22671291; Eh | |||
| 17-Apr-2024 | DissComp_a | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -308.19421263; Eh | |||
| 17-Apr-2024 | EtOAc | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -307.90758728; Eh | |||
| 17-Apr-2024 | C2H4 | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -78.65483539; Eh | |||
| 17-Apr-2024 | H2O | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -76.47670257; Eh | |||
| 17-Apr-2024 | EtOAc+H_bare_ion | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -308.25766773; Eh | |||
| 17-Apr-2024 | Frag_mz61_a | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -229.49255644; Eh | |||
| 17-Apr-2024 | Frag_mz61_b | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -229.52920329; Eh |
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