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Collection's Items (Sorted by Submit Date in Descending order): 2741 to 2760 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Quinalphos_CONF23_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24940920; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF24_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24793579; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24899353; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF31_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.25018490; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF32_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24951035; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24934442; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF40_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24900347; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF41_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.25023884; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF42_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24982248; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF43_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24982981; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF45_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24815090; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24919883; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF57_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24901218; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF58_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24892623; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24914974; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF64_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24874348; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF65_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24829631; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF66_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24956729; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF67_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24834324; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF7_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.24931697; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2741 to 2760 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum