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Collection's Items (Sorted by Submit Date in Descending order): 1241 to 1260 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Propetamphos_CONF39_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53264191; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53127262; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF40_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53266378; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF405_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52836396; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF41_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53259756; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF411_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52869582; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF413_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52881911; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF414_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52855216; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF418_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52843030; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF42_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53250515; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF424_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52876768; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF45_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53265705; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF451_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52883027; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF454_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52810915; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF468_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52714800; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF470_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52750330; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF471_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52934597; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF472_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52748047; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF474_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52748735; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF475_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52617928; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1241 to 1260 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum