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Collection's Items (Sorted by Submit Date in Descending order): 761 to 780 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | etaconazole_RR_CONF45_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71788802; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF48_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71942667; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF5_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71735132; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF50_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71867945; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF51_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71824692; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF53_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71777651; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF55_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71565465; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF6_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71655681; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF66_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71593817; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF68_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71944224; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF71_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71857018; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF72_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71847080; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF76_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71648111; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF78_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71576840; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF8_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71651341; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF81_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71921931; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF84_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71622954; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF87_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71805220; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF9_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1777.71625355; Eh | |||
 | 28-Mar-2025 | etaconazole_RS_CONF106_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1777.70128722; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 761 to 780 of 6872
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