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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Nov-2021 | E024 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -620.501195442; Eh | ||||
17-Nov-2021 | E032 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -613.701910904; Eh | ||||
17-Nov-2021 | E031 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -499.029360244; Eh | ||||
17-Nov-2021 | E030 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -268.162217130; Eh | ||||
17-Nov-2021 | E033 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -577.594999196; Eh | ||||
15-Nov-2023 | /Cluster_M06-L TS5-6 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06L | DEF2TZVP DEF2SVP GEN | -4351.47564925; Eh | ||||
15-Nov-2023 | /Cluster_M06-L TS2-3 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06L | DEF2TZVP DEF2SVP GEN | -4544.48692737; Eh | ||||
15-Nov-2023 | /Cluster_M06-L I2 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -4544.51282722; Eh | ||||
15-Nov-2023 | /Cluster_M06-L I4 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -4351.48489688; Eh | ||||
15-Nov-2023 | /Cluster_M06-L I3 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06L | DEF2TZVP DEF2SVP GEN | -4544.50600655; Eh |
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Subject
- 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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Method
- 2 TD-FC