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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): 1 to 20 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | amidosulfuron_CONF147_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) | -1949.2190011; Eh | |||
 | 27-Mar-2025 | amidosulfuron_CONF154_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) | -1949.2189934; Eh | |||
 | 27-Mar-2025 | amidosulfuron_CONF157_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) | -1949.2189917; Eh | |||
 | 27-Mar-2025 | amidosulfuron_CONF154_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) | -1949.2419057; Eh | |||
 | 27-Mar-2025 | amidosulfuron_CONF155_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) | -1949.2419071; Eh | |||
 | 27-Mar-2025 | amidosulfuron_CONF156_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) | -1949.2419067; Eh | |||
 | 27-Mar-2025 | amidosulfuron_CONF158_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) | -1949.2419058; Eh | |||
 | 27-Mar-2025 | amidosulfuron_CONF154_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) | -1949.2443114; Eh | |||
 | 27-Mar-2025 | amidosulfuron_CONF155_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) | -1949.244308; Eh | |||
 | 27-Mar-2025 | amidosulfuron_CONF156_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) | -1949.2443109; Eh | |||
 | 27-Mar-2025 | amidosulfuron_CONF159_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) | -1949.2443068; Eh | |||
 | 27-Mar-2025 | amidosulfuron_CONF160_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) | -1949.2443115; Eh | |||
 | 27-Mar-2025 | azimsulfuron_CONF17_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) | -1827.3757045; Eh | |||
 | 27-Mar-2025 | azimsulfuron_CONF20_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) | -1827.3757046; Eh | |||
 | 27-Mar-2025 | azimsulfuron_CONF21_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) | -1827.3757046; Eh | |||
 | 27-Mar-2025 | azimsulfuron_CONF24_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) | -1827.3757046; Eh | |||
 | 27-Mar-2025 | azimsulfuron_CONF30_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) | -1827.3757042; Eh | |||
 | 27-Mar-2025 | azimsulfuron_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) | -1827.4019057; Eh | |||
 | 27-Mar-2025 | azimsulfuron_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) | -1827.4019062; Eh | |||
 | 27-Mar-2025 | azimsulfuron_CONF45_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | - | 6-311+G(D,P) | -1827.24663999; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 5986
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