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Collection's Items (Sorted by Submit Date in Descending order): 201 to 220 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Phoxim_CONF84_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.16025146; Eh | |||
 | 20-Mar-2025 | Phoxim_CONF85_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.16023337; Eh | |||
 | 20-Mar-2025 | Phoxim_CONF86_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.16027208; Eh | |||
 | 20-Mar-2025 | Phoxim_CONF90_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.16140830; Eh | |||
 | 20-Mar-2025 | Phoxim_CONF92_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.16149927; Eh | |||
 | 20-Mar-2025 | Phoxim_CONF93_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.16135213; Eh | |||
 | 20-Mar-2025 | Phoxim_CONF95_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.16145838; Eh | |||
 | 20-Mar-2025 | Phoxim_CONF99_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.16147135; Eh | |||
 | 20-Mar-2025 | Phoxim_CONF101_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.15193924; Eh | |||
 | 20-Mar-2025 | Phoxim_CONF102_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.14906103; Eh | |||
 | 20-Mar-2025 | Phoxim_CONF103_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.15061283; Eh | |||
 | 20-Mar-2025 | Phoxim_CONF54_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.15207613; Eh | |||
 | 20-Mar-2025 | Phoxim_CONF83_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.15064356; Eh | |||
 | 20-Mar-2025 | Phoxim_CONF84_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.14993429; Eh | |||
 | 20-Mar-2025 | Phoxim_CONF85_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.15017495; Eh | |||
 | 20-Mar-2025 | Phoxim_CONF86_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.15001873; Eh | |||
 | 20-Mar-2025 | Phoxim_CONF90_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.15133136; Eh | |||
 | 20-Mar-2025 | Phoxim_CONF92_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.15131456; Eh | |||
 | 20-Mar-2025 | Phoxim_CONF93_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.15099383; Eh | |||
 | 20-Mar-2025 | Phoxim_CONF95_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.15127003; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 201 to 220 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum