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Collection's Items (Sorted by Submit Date in Descending order): 1161 to 1180 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Propetamphos_CONF186_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53010806; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF187_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52818658; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF188_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53010027; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53258922; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF191_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52784199; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF194_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52907461; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF195_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52924415; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF196_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52901845; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53005724; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF20_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52940169; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF205_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52958146; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF206_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53016416; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF214_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52857415; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF227_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53149221; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF23_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52936338; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF232_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53109995; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF233_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52965702; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF235_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52974353; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF236_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52969622; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF237_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53114105; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1161 to 1180 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum