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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Mar-2025 | Xylylcarb_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -594.18067515; Eh | |||
 | 26-Mar-2025 | Xylylcarb_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -594.18056722; Eh | |||
 | 26-Mar-2025 | Xylylcarb_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -594.17921412; Eh | |||
 | 26-Mar-2025 | Xylylcarb_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -594.19747333; Eh | |||
 | 26-Mar-2025 | Xylylcarb_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -594.19759498; Eh | |||
 | 26-Mar-2025 | Xylylcarb_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -594.19690621; Eh | |||
 | 26-Mar-2025 | Xylylcarb_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -594.19369178; Eh | |||
 | 26-Mar-2025 | Xylylcarb_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -594.19369386; Eh | |||
 | 26-Mar-2025 | Xylylcarb_CONF5_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -594.19292108; Eh | |||
 | 20-Mar-2025 | Phosphamidon_Z_CONF115_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1625.15408627; Eh | |||
 | 20-Mar-2025 | Phosphamidon_Z_CONF138_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1625.15421491; Eh | |||
 | 20-Mar-2025 | Phosphamidon_Z_CONF143_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1625.15520841; Eh | |||
 | 20-Mar-2025 | Phosphamidon_Z_CONF147_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1625.15473374; Eh | |||
 | 20-Mar-2025 | Phosphamidon_Z_CONF149_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1625.15510475; Eh | |||
 | 20-Mar-2025 | Phosphamidon_Z_CONF151_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1625.15594676; Eh | |||
 | 20-Mar-2025 | Phosphamidon_Z_CONF154_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1625.15362101; Eh | |||
 | 20-Mar-2025 | Phosphamidon_Z_CONF16_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1625.15489654; Eh | |||
 | 20-Mar-2025 | Phosphamidon_Z_CONF160_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1625.15431704; Eh | |||
 | 20-Mar-2025 | Phosphamidon_Z_CONF165_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1625.15444218; Eh | |||
 | 20-Mar-2025 | Phosphamidon_Z_CONF170_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1625.15546742; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum