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Collection's Items (Sorted by Submit Date in Descending order): 1121 to 1140 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Propetamphos_CONF122_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52987168; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF123_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53088907; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF125_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53197348; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF126_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52995206; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF127_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52951658; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF13_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52959636; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF132_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53077664; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF133_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52936351; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF134_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53080965; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF135_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53175638; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF136_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53054270; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF137_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53077437; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF138_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52809445; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF139_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52806094; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF14_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53256602; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF140_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52806912; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF141_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53067778; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF145_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52822311; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF15_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53255958; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF151_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53033197; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1121 to 1140 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum