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Collection's Items (Sorted by Submit Date in Descending order): 901 to 920 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | etaconazole_RS_CONF74_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71665971; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF75_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71767921; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF8_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71942123; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF84_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71972615; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF87_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71856824; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF9_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71763906; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF91_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71794620; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF93_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71795394; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF94_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71975564; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF98_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71873513; Eh | |||
 | 28-Mar-2025 | fenarimol_CONF1_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1760.22339982; Eh | |||
 | 28-Mar-2025 | fenarimol_CONF2_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1760.22320161; Eh | |||
 | 28-Mar-2025 | fenarimol_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1760.24529125; Eh | |||
 | 28-Mar-2025 | fenarimol_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1760.24307140; Eh | |||
 | 28-Mar-2025 | fenarimol_CONF15_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1760.24272312; Eh | |||
 | 28-Mar-2025 | fenarimol_CONF16_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1760.24316154; Eh | |||
 | 28-Mar-2025 | fenarimol_CONF18_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1760.24235497; Eh | |||
 | 28-Mar-2025 | fenarimol_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1760.24492971; Eh | |||
 | 28-Mar-2025 | fenarimol_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1760.24273388; Eh | |||
 | 28-Mar-2025 | fenarimol_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1760.24366253; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 901 to 920 of 6872
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