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Collection's Items (Sorted by Submit Date in Descending order): 1261 to 1280 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Propetamphos_CONF478_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52733244; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF479_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52948951; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF48_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53032372; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53132821; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF50_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53078340; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF511_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52742400; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF53_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53290572; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF532_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52785856; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF54_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53291386; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF55_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53293045; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF557_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52795234; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF56_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53171259; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF564_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52844524; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF567_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52871216; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF57_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53167894; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF570_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52806319; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF58_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53171234; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF581_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52894788; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF583_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52891683; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF59_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53286569; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1261 to 1280 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum