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Collection's Items (Sorted by Submit Date in Descending order): 861 to 880 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | etaconazole_RS_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.72694117; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF91_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.72724201; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF94_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.72732569; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF97_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.72557319; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF1_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71710460; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF100_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71970105; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF103_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71588767; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF106_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71783852; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF107_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71630382; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF108_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71660600; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF11_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71733093; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF116_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71646316; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF117_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71610965; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF129_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71807205; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF141_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71769352; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF143_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71793671; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF15_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71585335; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF16_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71760642; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF18_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71927243; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF2_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71722694; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 861 to 880 of 6872
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