Browsing by Subject MobCal
Showing results 21 to 40 of 309
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Mar-2023 | Carbofuran_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -747.19631324; Eh | |||
 | 31-Mar-2023 | Carboxin_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1068.93811124; Eh | |||
 | 31-Mar-2023 | Carboxin_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1068.93811128; Eh | |||
 | 31-Mar-2023 | Carboxin_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1068.92671158; Eh | |||
 | 31-Mar-2023 | Carboxin_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1068.92689534; Eh | |||
 | 31-Mar-2023 | Carboxin_0e | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1068.93177295; Eh | |||
 | 31-Mar-2023 | Chloroxuron_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1301.23781825; Eh | |||
 | 31-Mar-2023 | Chloroxuron_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1301.24794440; Eh | |||
 | 31-Mar-2023 | Chloroxuron_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1301.23743124; Eh | |||
 | 31-Mar-2023 | Chlortoluron_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1034.27235929; Eh | |||
 | 31-Mar-2023 | Chlortoluron_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1034.28135343; Eh | |||
 | 31-Mar-2023 | Chlortoluron_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1034.27195558; Eh | |||
 | 31-Mar-2023 | CLENBUTEROL_PROT1_0 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1573.73957771; Eh | |||
 | 31-Mar-2023 | CLFVFNWPDGGSITNKFG | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -7149.46784353; Eh | |||
 | 31-Mar-2023 | Clofentezine_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1678.04962296; Eh | |||
 | 31-Mar-2023 | Clofentezine_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1678.04171515; Eh | |||
 | 31-Mar-2023 | Clofentezine_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1678.04060736; Eh | |||
 | 31-Mar-2023 | Clofentezine_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1678.04892419; Eh | |||
 | 31-Mar-2023 | CLONIDINE_0 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1433.49905626; Eh | |||
 | 31-Mar-2023 | Cyazofamid_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1731.45372631; Eh |