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Collection's Items (Sorted by Submit Date in Descending order): 2781 to 2800 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Sulfotep_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2172.46818980; Eh | |||
 | 20-Mar-2025 | Sulfotep_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2172.45571030; Eh | |||
 | 20-Mar-2025 | Sulfotep_CONF3_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2172.45588449; Eh | |||
 | 20-Mar-2025 | Sulfotep_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2172.45671562; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF102_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.17767655; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF104_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.17507435; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF11_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.17705419; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF110_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.17778265; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF111_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.17706463; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF113_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.17656730; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF119_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.17667049; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF12_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.17683616; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF120_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.17222406; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF122_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.17222664; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF123_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.17310568; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF124_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.17313670; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF125_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.17245217; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF126_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.17319057; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF127_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.17349372; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF128_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.17334171; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2781 to 2800 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum