Browsing by Subject high-field mobility
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Mar-2023 | Buprofezin_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1261.72138870; Eh | |||
 | 31-Mar-2023 | Buprofezin_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1261.72138876; Eh | |||
 | 31-Mar-2023 | Buprofezin_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1261.67423767; Eh | |||
 | 31-Mar-2023 | Butocarboxim_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -933.72661163; Eh | |||
 | 31-Mar-2023 | Butocarboxim_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -933.72379518; Eh | |||
 | 31-Mar-2023 | Butocarboxim_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -933.72222789; Eh | |||
 | 31-Mar-2023 | Butocarboxim_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -933.72222670; Eh | |||
 | 31-Mar-2023 | Butocarboxim_0e | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -933.72660977; Eh | |||
 | 31-Mar-2023 | Butocarboxim_0f | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -933.72611836; Eh | |||
 | 31-Mar-2023 | CAFFEINE_0 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -680.81071112; Eh | |||
 | 31-Mar-2023 | Carbendazim_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -663.57280023; Eh | |||
 | 31-Mar-2023 | Carbendazim_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -663.56404035; Eh | |||
 | 31-Mar-2023 | Carbendazim_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -663.57280497; Eh | |||
 | 31-Mar-2023 | Carbendazim_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -663.56402494; Eh | |||
 | 31-Mar-2023 | Carbetamide_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -802.58390253; Eh | |||
 | 31-Mar-2023 | Carbetamide_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -802.59526907; Eh | |||
 | 31-Mar-2023 | Carbetamide_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -802.59361741; Eh | |||
 | 31-Mar-2023 | Carbetamide_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -802.58157422; Eh | |||
 | 31-Mar-2023 | Carbofuran_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -747.20352761; Eh | |||
 | 31-Mar-2023 | Carbofuran_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -747.19631462; Eh |