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Collection's Items (Sorted by Submit Date in Descending order): 1181 to 1200 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Propetamphos_CONF24_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53263332; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF241_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52959356; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF242_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52956294; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF243_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53145553; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF249_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53107509; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF25_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52775892; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF250_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53060323; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF251_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53035529; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF252_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53031002; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF253_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53044725; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF254_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52988021; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF255_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53023082; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF256_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53022917; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF257_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53075480; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF259_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53048904; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF26_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52925838; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF269_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52801940; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF278_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52947081; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF28_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53107961; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF280_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52939867; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1181 to 1200 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum