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Collection's Items (Sorted by Submit Date in Descending order): 1841 to 1860 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Prothiofos_CONF330_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00986248; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF331_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00990216; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF335_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01052904; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF336_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00858550; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF337_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01010200; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF339_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00661609; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF342_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00873827; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF343_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01050798; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF344_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00948308; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF345_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00946009; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF347_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01061107; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF349_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00988705; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF35_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01029416; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF350_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01123189; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF352_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01012293; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF354_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01023223; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF355_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01013438; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF36_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01143085; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF361_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01074144; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF363_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00903675; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1841 to 1860 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum