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Collection's Items (Sorted by Submit Date in Descending order): 381 to 400 of 6276
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Mar-2025 | Cyphenothrin_RS_CONF41_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1285.31835143; Eh | |||
 | 24-Mar-2025 | Cyphenothrin_RS_CONF42_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1285.31860798; Eh | |||
 | 24-Mar-2025 | Cyphenothrin_RS_CONF45_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1285.31477566; Eh | |||
 | 24-Mar-2025 | Cyphenothrin_RS_CONF48_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1285.31711111; Eh | |||
 | 24-Mar-2025 | Cyphenothrin_RS_CONF5_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1285.31851125; Eh | |||
 | 24-Mar-2025 | Cyphenothrin_RS_CONF52_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1285.31706943; Eh | |||
 | 24-Mar-2025 | Cyphenothrin_RS_CONF53_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1285.31679977; Eh | |||
 | 24-Mar-2025 | Cyphenothrin_RS_CONF56_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1285.31727425; Eh | |||
 | 24-Mar-2025 | Cyphenothrin_RS_CONF6_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1285.31859629; Eh | |||
 | 24-Mar-2025 | Cyphenothrin_RS_CONF65_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1285.31726424; Eh | |||
 | 24-Mar-2025 | Cyphenothrin_RS_CONF7_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1285.31810666; Eh | |||
 | 24-Mar-2025 | Cyphenothrin_RS_CONF91_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1285.31886733; Eh | |||
 | 24-Mar-2025 | DDT_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2839.99125142; Eh | |||
 | 24-Mar-2025 | DDT_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2840.01074975; Eh | |||
 | 24-Mar-2025 | DDT_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2839.99647544; Eh | |||
 | 24-Mar-2025 | Empenthrin-EZ_CONF105_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -851.99508977; Eh | |||
 | 24-Mar-2025 | Empenthrin-EZ_CONF116_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -851.99467336; Eh | |||
 | 24-Mar-2025 | Empenthrin-EZ_CONF119_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -851.99506862; Eh | |||
 | 24-Mar-2025 | Empenthrin-EZ_CONF12_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -851.99400170; Eh | |||
 | 24-Mar-2025 | Empenthrin-EZ_CONF121_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -851.99490586; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 381 to 400 of 6276
