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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Mar-2019 | Monoterpenes-18-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7465509; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF73_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) | -1165.3426366; Eh | |||
 | 15-Nov-2022 | fluopyram_CONF20_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) | -1860.9312506; Eh | |||
 | 21-Dec-2021 | fenbuconazole_CONF19_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) | -1413.8226422; Eh | |||
 | 15-Nov-2022 | fluopyram_CONF51_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) | -1860.9359139; Eh | |||
 | 15-Nov-2022 | fluopyram_CONF97_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) | -1860.935288; Eh | |||
 | 15-Nov-2022 | fluopyram_CONF69_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) | -1860.9351159; Eh | |||
 | 15-Nov-2022 | fluopyram_CONF95_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) | -1860.9353514; Eh | |||
 | 15-Nov-2022 | fluopyram_CONF31_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) | -1860.9355772; Eh | |||
| 2-Mar-2019 | Monoterpenes-17-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.745739; Eh |
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