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Collection's Items (Sorted by Submit Date in Descending order): 2721 to 2740 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Quinalphos_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.23082296; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF6_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.23011343; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF64_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.22778773; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF7_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.23111812; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF8_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.23099518; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF9_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.23088045; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24969297; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24802663; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF11_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24847651; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24880445; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF13_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24982134; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF14_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24865340; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF16_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24786305; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF17_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24952880; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF18_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24793054; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24897095; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24904572; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF20_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24680774; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF21_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24709688; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF22_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24945607; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2721 to 2740 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum