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Collection's Items (Sorted by Submit Date in Descending order): 1761 to 1780 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Prothiofos_CONF153_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01001343; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF154_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01120494; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF155_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01014246; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF156_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01078439; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF157_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01037714; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF158_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01013815; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF159_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01071888; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF16_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01061407; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF160_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01199471; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF162_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01140761; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF163_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01087218; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF164_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01078809; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF167_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01158879; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF169_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00980344; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF17_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00862486; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF172_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01205818; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF175_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00963560; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF176_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00739487; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF178_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01043040; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF18_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01124395; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1761 to 1780 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum