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Collection's Items (Sorted by Submit Date in Descending order): 2021 to 2040 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Prothiofos_CONF732_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01154250; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF733_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00929529; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF734_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01078070; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF735_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00927773; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF74_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01152931; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF740_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01042245; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF741_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01029121; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF75_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01142829; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF77_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01147520; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF78_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01068873; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF79_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01058290; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF83_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01124694; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF86_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01183841; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF88_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00787755; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF89_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00967528; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF93_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00932511; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF94_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01103202; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF95_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00677455; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF98_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00914502; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF99_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00740689; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2021 to 2040 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum