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Collection's Items (Sorted by Submit Date in Descending order): 1821 to 1840 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Prothiofos_CONF285_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00824933; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF288_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01023785; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF290_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01060766; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF291_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01079570; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF296_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00952464; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00992260; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF300_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00912424; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF301_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00910629; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF302_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00909809; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF303_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00941476; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF308_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01083109; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF309_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00930010; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF310_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01027576; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF311_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00980525; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF312_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00760606; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF313_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00745274; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF314_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00758434; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF316_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00880689; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF317_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00974087; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF325_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01003147; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1821 to 1840 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum