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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M6 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -2440.61204428; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M13 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -2082.06357723; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M11 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -1811.65802668; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M27 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -2082.05817223; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M15 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -2058.80987321; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M14 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -1890.27996398; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M16 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -2082.05959524; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M17 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -2082.05981015; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M18 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -1890.27548684; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M19 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -1890.27653786; Eh |
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- 184 Arynes
- 184 C-H activation
- 184 DFT
- 184 Homogeneous catalysis
- 184 Palladium
- 91 Metathesis
- 91 Olefin metathesis
- 28 ferrocene
- 7 3+2 cycloaddition
- 7 Alkynes
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- 652 Gaussian
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- 2 TD-FC