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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): 101 to 120 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | cinosulfuron_CONF90_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) | -1782.1679976; Eh | |||
 | 27-Mar-2025 | cyclosulfamuron_CONF5_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) | -1783.1504486; Eh | |||
 | 27-Mar-2025 | cyclosulfamuron_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) | -1783.1504479; Eh | |||
 | 27-Mar-2025 | cyclosulfamuron_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) | -1783.1487433; Eh | |||
 | 27-Mar-2025 | cyclosulfamuron_CONF162_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) | -1783.1487424; Eh | |||
 | 27-Mar-2025 | cyclosulfamuron_CONF164_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) | -1783.1487439; Eh | |||
 | 27-Mar-2025 | cyclosulfamuron_CONF122_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) | -1783.1182189; Eh | |||
 | 27-Mar-2025 | cyclosulfamuron_CONF37_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) | -1783.1182137; Eh | |||
 | 27-Mar-2025 | cyclosulfamuron_CONF40_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) | -1783.118213; Eh | |||
 | 27-Mar-2025 | cyclosulfamuron_CONF44_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) | -1783.1182125; Eh | |||
 | 27-Mar-2025 | cyclosulfamuron_CONF45_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) | -1783.1182109; Eh | |||
 | 27-Mar-2025 | cyclosulfamuron_CONF32_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) | -1783.1478624; Eh | |||
 | 27-Mar-2025 | cyclosulfamuron_CONF36_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) | -1783.1478635; Eh | |||
 | 27-Mar-2025 | cyclosulfamuron_CONF42_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) | -1783.1470368; Eh | |||
 | 27-Mar-2025 | cyclosulfamuron_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) | -1783.1478615; Eh | |||
 | 27-Mar-2025 | cyclosulfamuron_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) | -1783.1478624; Eh | |||
 | 27-Mar-2025 | diclosulam_CONF101_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) | -2419.7275322; Eh | |||
 | 27-Mar-2025 | diclosulam_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) | -2419.7275294; Eh | |||
 | 27-Mar-2025 | diclosulam_CONF107_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) | -2419.7275289; Eh | |||
 | 27-Mar-2025 | diclosulam_CONF114_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) | -2419.727532; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 101 to 120 of 5986
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