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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Jun-2023 | tsE-A3 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G* SDD GENECP | -1670.83503495; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3c6h5 ch3c6h5-sch2ch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -749.223509354; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3cf3 ch3cf3_br_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* GENECP | -391.036909000; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3cf3 ch3cf3_cl_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -838.095483117; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3oTs ch3oTs-nh2_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -990.907848724; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3c6h5 ch3c6h5-br_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* GENECP | -284.982751326; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3c6h5 ch3c6h5-c6h5_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -503.389975898; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3c6h5 ch3c6h5-cf3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -609.472014285; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3c6h5 ch3c6h5-cl_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -732.043380874; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3c6h5 ch3c6h5-cn_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -364.626173899; Eh |
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Subject
- 379 Homogeneous catalysis
- 340 Copper
- 292 Nickel
- 259 Reaction mechanisms
- 236 Organometallic catalysis
- 236 Propargylic Substitution
- 210 Gold
- 206 SN2
- 206 Transition states
- 198 Alkyne trimerisation
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Method
- 3 TD-FC