2_herbicides
CC-BY-4.0
The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-179
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-179
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | imazamethabenz_methyl_m_CONF12_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3360775; Eh | ||
 | imazamethabenz_methyl_m_CONF13_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.336058; Eh | ||
 | imazamethabenz_methyl_m_CONF14_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3362283; Eh | ||
 | imazamethabenz_methyl_m_CONF56_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3339734; Eh | ||
 | imazamethabenz_methyl_m_CONF8_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3363892; Eh | ||
 | imazamethabenz_methyl_m_CONF12_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.36027; Eh | ||
 | imazamethabenz_methyl_m_CONF13_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3602453; Eh | ||
 | imazamethabenz_methyl_m_CONF22_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3590069; Eh | ||
 | imazamethabenz_methyl_m_CONF34_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3584669; Eh | ||
 | imazamethabenz_methyl_m_CONF53_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3584608; Eh | ||
 | imazamethabenz_methyl_m_CONF12_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3572175; Eh | ||
 | imazamethabenz_methyl_m_CONF13_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3571883; Eh | ||
 | imazamethabenz_methyl_m_CONF17_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3565617; Eh | ||
 | imazamethabenz_methyl_m_CONF18_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.356528; Eh | ||
 | imazamethabenz_methyl_m_CONF59_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.355579; Eh | ||
 | imazamethabenz_methyl_p_CONF11_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3365154; Eh | ||
 | imazamethabenz_methyl_p_CONF6_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3366594; Eh | ||
 | imazamethabenz_methyl_p_CONF7_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3366591; Eh | ||
 | imazamethabenz_methyl_p_CONF8_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3366593; Eh | ||
 | imazamethabenz_methyl_p_CONF9_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3366593; Eh |
Collection's Items (Sorted by in order): 1 to 20 of 2902
Discover
Basis
Stoichiometry
- 393 C17H19N3O6
- 388 C16H20N2O3
- 354 C15H18N4O7S
- 270 C15H13ClFN5O5S
- 151 C15H19N3O4
- 143 C16H14F5N5O5S
- 133 C19H18N4O8
- 124 C13H10Cl2FN5O3S
- 116 C12H8F3N5O3S
- 97 C14H13Cl2N5O4S
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Calculation type
Institution