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Collection's Items (Sorted by Submit Date in Descending order): 1301 to 1320 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Propetamphos_CONF81_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52925193; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF82_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52934614; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF83_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52930723; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF84_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52934605; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF85_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52929468; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF86_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52896899; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF87_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52939805; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF88_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52885032; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF89_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52932167; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53244751; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF90_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52925667; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF91_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52938880; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF92_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52935680; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF94_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53138866; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF95_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52942927; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF96_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52945482; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF97_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53031362; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF98_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52861232; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52165389; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF10_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52091944; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1301 to 1320 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum