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Collection's Items (Sorted by Submit Date in Descending order): 1281 to 1300 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Propetamphos_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52912089; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF60_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53201641; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF605_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52708013; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF61_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53196629; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF62_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53215075; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF63_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53194986; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF68_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53112965; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF69_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53110117; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF7_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52969017; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF70_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53122942; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF71_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53019494; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF72_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53018517; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF73_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53031922; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF74_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53041791; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF75_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52974320; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF76_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52984698; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF77_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53006082; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF78_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53098877; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF8_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52889499; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF80_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52954990; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1281 to 1300 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum