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DOI: 10.19061/iochem-bd-6-516
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Collection's Items (Sorted by Submit Date in Descending order): 1261 to 1280 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | flumetsulam_CONF15_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1484.85380858; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF16_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1484.85418531; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF21_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1484.85414311; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1484.85516031; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1484.85496181; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF9_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1484.85373128; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1484.88819938; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1484.88878351; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF11_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1484.88923387; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1484.88916787; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF13_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1484.88956761; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF14_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1484.88833357; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF15_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1484.88804533; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF16_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1484.88763065; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF17_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1484.88782857; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF18_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1484.88705473; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1484.88736019; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1484.88832479; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF10_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1484.89142252; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF11_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1484.89184659; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1261 to 1280 of 5986
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