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Collection's Items (Sorted by Submit Date in Descending order): 561 to 580 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Profenofos_CONF733_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06373907; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF734_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06523396; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF735_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06811967; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF736_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06435216; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF737_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06468461; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF738_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06629567; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF742_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06674850; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF745_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06764511; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF748_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06763979; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF75_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06640310; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF756_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06711235; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF757_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06661624; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF760_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06692128; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF762_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06596930; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF763_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06681295; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF764_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06690996; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF766_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06609807; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF768_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06557673; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF769_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06657549; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF771_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06639469; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 561 to 580 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum