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Collection's Items (Sorted by Submit Date in Descending order): 2761 to 2780 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Quinalphos_CONF8_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24914226; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24908483; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24189461; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF21_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24021618; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF5_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24181856; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF57_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24246196; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF58_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24259218; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF60_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24074996; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF62_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24276887; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF63_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24239036; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF64_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24238986; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF65_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24169073; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF66_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24290309; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF67_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24195142; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF68_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24265746; Eh | |||
 | 20-Mar-2025 | Sulfotep_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2172.45021358; Eh | |||
 | 20-Mar-2025 | Sulfotep_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2172.44828907; Eh | |||
 | 20-Mar-2025 | Sulfotep_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2172.44685090; Eh | |||
 | 20-Mar-2025 | Sulfotep_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2172.46705634; Eh | |||
 | 20-Mar-2025 | Sulfotep_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2172.46734557; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2761 to 2780 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum