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Collection's Items (Sorted by Submit Date in Descending order): 1221 to 1240 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Propetamphos_CONF328_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52774727; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF33_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53112841; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF336_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52969101; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF337_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52933064; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF339_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52978246; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF34_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53068791; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF343_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52951853; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF346_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52943907; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF35_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53269447; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF355_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52908119; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF358_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52897113; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF36_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53118745; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF37_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53077179; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF378_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52963853; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF379_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52967141; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF38_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53056629; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF380_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52967574; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF381_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52970552; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF382_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52971110; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF388_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52871962; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1221 to 1240 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum