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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): 781 to 800 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | tribenuron-methyl_CONF45_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) | -1705.7244673; Eh | |||
 | 27-Mar-2025 | tribenuron-methyl_CONF47_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) | -1705.7229493; Eh | |||
 | 27-Mar-2025 | tribenuron-methyl_CONF50_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) | -1705.7229472; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF1_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) | -1965.3860299; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF103_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) | -1965.3860303; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF105_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) | -1965.3860321; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF116_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) | -1965.3860301; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF3_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) | -1965.386031; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF136_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1965.4123624; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF43_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) | -1965.4154131; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF44_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) | -1965.4154168; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF45_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) | -1965.4154166; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF47_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) | -1965.414289; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF128_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) | -1965.4182779; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF43_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) | -1965.418985; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF44_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) | -1965.4189834; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF45_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) | -1965.4189832; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF47_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) | -1965.4185337; Eh | |||
 | 27-Mar-2025 | triflusulfuron-methyl_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) | -2137.5898494; Eh | |||
 | 27-Mar-2025 | triflusulfuron-methyl_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) | -2137.5899139; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 781 to 800 of 5986
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