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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): 841 to 860 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | cloransulam-methyl_CONF23_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2188.1056101; Eh | |||
 | 27-Mar-2025 | cloransulam-methyl_CONF25_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2188.1056085; Eh | |||
 | 27-Mar-2025 | cloransulam-methyl_CONF29_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2188.1056559; Eh | |||
 | 27-Mar-2025 | bispyribac-Na_CONF13_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1555.82674917; Eh | |||
 | 27-Mar-2025 | bispyribac-Na_CONF2_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1555.82872566; Eh | |||
 | 27-Mar-2025 | bispyribac-Na_CONF20_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1555.82815204; Eh | |||
 | 27-Mar-2025 | bispyribac-Na_CONF22_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1555.82824204; Eh | |||
 | 27-Mar-2025 | bispyribac-Na_CONF25_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1555.82812446; Eh | |||
 | 27-Mar-2025 | bispyribac-Na_CONF26_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1555.82731265; Eh | |||
 | 27-Mar-2025 | bispyribac-Na_CONF27_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1555.82726309; Eh | |||
 | 27-Mar-2025 | bispyribac-Na_CONF3_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1555.82875518; Eh | |||
 | 27-Mar-2025 | bispyribac-Na_CONF39_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1555.82724690; Eh | |||
 | 27-Mar-2025 | bispyribac-Na_CONF42_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1555.82882508; Eh | |||
 | 27-Mar-2025 | bispyribac-Na_CONF6_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1555.82767671; Eh | |||
 | 27-Mar-2025 | bispyribac-Na_CONF7_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1555.82744679; Eh | |||
 | 27-Mar-2025 | bispyribac-Na_CONF9_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1555.82693963; Eh | |||
 | 27-Mar-2025 | bispyribac-Na_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1555.84927949; Eh | |||
 | 27-Mar-2025 | bispyribac-Na_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1555.84804582; Eh | |||
 | 27-Mar-2025 | bispyribac-Na_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1555.84818185; Eh | |||
 | 27-Mar-2025 | bispyribac-Na_CONF16_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1555.84931499; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 841 to 860 of 5986
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