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DOI: 10.19061/iochem-bd-6-123
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Collection's Items (Sorted by Submit Date in Descending order): 821 to 840 of 4613
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | pyrifenox_E_CONF54_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1076915; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF55_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1076917; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF56_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1075045; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF57_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.107505; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF58_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1075046; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF59_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1076915; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF60_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.107691; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF61_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1075034; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF62_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.107691; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF63_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1075035; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF64_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1075037; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF65_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1076916; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF66_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1075038; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF68_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1075047; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF69_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1075052; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF7_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1054362; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF70_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1068089; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF71_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1075036; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF72_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1075037; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF9_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1056607; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 821 to 840 of 4613
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