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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): 281 to 300 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | imazamethabenz-methyl_m_CONF13_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3602453; Eh | |||
 | 27-Mar-2025 | imazamethabenz-methyl_m_CONF17_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3593504; Eh | |||
 | 27-Mar-2025 | imazamethabenz-methyl_m_CONF22_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3590069; Eh | |||
 | 27-Mar-2025 | imazamethabenz-methyl_m_CONF74_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.359759; Eh | |||
 | 27-Mar-2025 | imazamethabenz-methyl_m_CONF75_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.359759; Eh | |||
 | 27-Mar-2025 | imazamethabenz-methyl_m_CONF12_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) | -957.3572175; Eh | |||
 | 27-Mar-2025 | imazamethabenz-methyl_m_CONF17_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) | -957.3565617; Eh | |||
 | 27-Mar-2025 | imazamethabenz-methyl_m_CONF58_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) | -957.3555794; Eh | |||
 | 27-Mar-2025 | imazamethabenz-methyl_m_CONF62_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) | -957.3556806; Eh | |||
 | 27-Mar-2025 | imazamethabenz-methyl_m_CONF7_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) | -957.3562745; Eh | |||
 | 27-Mar-2025 | imazamethabenz-methyl_p_CONF11_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3365154; Eh | |||
 | 27-Mar-2025 | imazamethabenz-methyl_p_CONF12_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3362628; Eh | |||
 | 27-Mar-2025 | imazamethabenz-methyl_p_CONF18_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3354125; Eh | |||
 | 27-Mar-2025 | imazamethabenz-methyl_p_CONF6_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3366594; Eh | |||
 | 27-Mar-2025 | imazamethabenz-methyl_p_CONF8_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3366593; Eh | |||
 | 27-Mar-2025 | imazamethabenz-methyl_p_CONF18_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3596409; Eh | |||
 | 27-Mar-2025 | imazamethabenz-methyl_p_CONF51_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3587909; Eh | |||
 | 27-Mar-2025 | imazamethabenz-methyl_p_CONF57_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3582257; Eh | |||
 | 27-Mar-2025 | imazamethabenz-methyl_p_CONF58_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3582454; Eh | |||
 | 27-Mar-2025 | imazamethabenz-methyl_p_CONF84_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -957.3597938; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 281 to 300 of 5986
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