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Collection's Items (Sorted by Submit Date in Descending order): 881 to 900 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | etaconazole_RS_CONF20_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71889298; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF21_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71672243; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF25_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71656237; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF3_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71649113; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF32_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71661648; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF35_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71898357; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF37_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71852804; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF39_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71642899; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF40_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71671635; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF41_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71959086; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF42_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71900626; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF48_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71890811; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF5_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71783305; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF54_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71665892; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF56_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71702308; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF59_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71646863; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF6_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71685483; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF63_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71864643; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF66_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71755207; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF7_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71772813; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 881 to 900 of 6872
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