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Collection's Items (Sorted by Submit Date in Descending order): 1141 to 1160 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Propetamphos_CONF153_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53268073; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF158_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53250714; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF16_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53022962; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF163_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52949808; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF164_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53106306; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF165_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53130554; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF167_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53095294; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF17_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53257080; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF171_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53095554; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF175_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53000222; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF176_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53015230; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF177_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53011602; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF178_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53012868; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF179_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52959597; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF18_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53252525; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF180_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52959588; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF181_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53011896; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF183_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53019616; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF184_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53019517; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF185_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53011415; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1141 to 1160 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum