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Collection's Items (Sorted by Submit Date in Descending order): 1901 to 1920 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Prothiofos_CONF452_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00905919; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF457_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01000551; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF461_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00986950; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF464_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01144543; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF465_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00811010; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF466_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00800737; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF468_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00980143; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF469_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00815585; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF470_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00994615; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF472_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01097797; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF474_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00993457; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF475_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01142756; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF479_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01148399; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF48_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01010014; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF480_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01147484; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF481_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01151157; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF483_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00901841; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF484_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00970358; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF485_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00786556; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF486_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00957365; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1901 to 1920 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum