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Collection's Items (Sorted by Submit Date in Descending order): 1861 to 1880 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Prothiofos_CONF364_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00951405; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF368_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00946647; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF37_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00986429; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF370_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01027618; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF371_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01025169; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF378_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01202700; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF379_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00876209; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF380_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01106260; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF384_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00869799; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF39_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01081889; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF391_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00947648; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF394_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01094158; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF398_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00816053; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00975425; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF40_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01133191; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF401_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00953470; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF402_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00952651; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF405_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00951413; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF41_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01101786; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF413_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00964905; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1861 to 1880 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum