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DOI: 10.19061/iochem-bd-6-170
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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 5517
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Oct-2022 | iodosulfuron_methyl_Na_CONF140_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) LANL2DZ 6-311+G(3DF,2P) GEN | -1677.1577679; Eh | |||
 | 11-Oct-2022 | iodosulfuron_methyl_Na_CONF146_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) LANL2DZ 6-311+G(3DF,2P) GEN | -1677.157777; Eh | |||
 | 11-Oct-2022 | iodosulfuron_methyl_Na_CONF152_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) LANL2DZ 6-311+G(3DF,2P) GEN | -1677.1577755; Eh | |||
 | 11-Oct-2022 | iodosulfuron_methyl_Na_CONF153_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) LANL2DZ 6-311+G(3DF,2P) GEN | -1677.1577649; Eh | |||
 | 11-Oct-2022 | iodosulfuron_methyl_Na_CONF156_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) LANL2DZ 6-311+G(3DF,2P) GEN | -1677.1577681; Eh | |||
 | 11-Oct-2022 | iodosulfuron_methyl_Na_CONF135_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) LANL2DZ 6-311+G(3DF,2P) GEN | -1677.1874683; Eh | |||
 | 11-Oct-2022 | iodosulfuron_methyl_Na_CONF137_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) LANL2DZ 6-311+G(3DF,2P) GEN | -1677.1874642; Eh | |||
 | 11-Oct-2022 | iodosulfuron_methyl_Na_CONF176_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) LANL2DZ 6-311+G(3DF,2P) GEN | -1677.1862182; Eh | |||
 | 11-Oct-2022 | iodosulfuron_methyl_Na_CONF179_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) LANL2DZ 6-311+G(3DF,2P) GEN | -1677.187344; Eh | |||
 | 11-Oct-2022 | iodosulfuron_methyl_Na_CONF180_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) LANL2DZ 6-311+G(3DF,2P) GEN | -1677.1873445; Eh | |||
 | 11-Oct-2022 | iodosulfuron_methyl_Na_CONF134_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) LANL2DZ 6-311+G(3DF,2P) GEN | -1677.1897911; Eh | |||
 | 11-Oct-2022 | iodosulfuron_methyl_Na_CONF169_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) LANL2DZ 6-311+G(3DF,2P) GEN | -1677.1879634; Eh | |||
 | 11-Oct-2022 | iodosulfuron_methyl_Na_CONF172_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) LANL2DZ 6-311+G(3DF,2P) GEN | -1677.1879657; Eh | |||
 | 11-Oct-2022 | iodosulfuron_methyl_Na_CONF180_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) LANL2DZ 6-311+G(3DF,2P) GEN | -1677.1914584; Eh | |||
 | 11-Oct-2022 | iodosulfuron_methyl_Na_CONF182_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) LANL2DZ 6-311+G(3DF,2P) GEN | -1677.1914183; Eh | |||
 | 29-Sep-2022 | metsulfuron-methyl_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1666.00870130; Eh | |||
 | 29-Sep-2022 | metsulfuron-methyl_CONF10_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1666.00868814; Eh | |||
 | 29-Sep-2022 | metsulfuron-methyl_CONF11_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1666.00850713; Eh | |||
 | 29-Sep-2022 | metsulfuron-methyl_CONF12_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1666.00837359; Eh | |||
 | 29-Sep-2022 | metsulfuron-methyl_CONF13_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1666.00827104; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 5517
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