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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Nov-2021 | E109 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -502.651128203; Eh | ||||
17-Nov-2021 | E110 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -502.648817355; Eh | ||||
17-Nov-2021 | E107 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -345.521307874; Eh | ||||
17-Nov-2021 | E108 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -345.523159921; Eh | ||||
17-Nov-2021 | E112 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -345.529864355; Eh | ||||
17-Nov-2021 | E001 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -1040.76990682; Eh | ||||
17-Nov-2021 | E002 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -1040.76990791; Eh | ||||
17-Nov-2021 | E006 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -613.438951608; Eh | ||||
17-Nov-2021 | E003 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -660.967592763; Eh | ||||
17-Nov-2021 | E005 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -535.131343038; Eh |
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- 184 Arynes
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- 184 DFT
- 184 Homogeneous catalysis
- 184 Palladium
- 91 Metathesis
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- 652 Gaussian
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- 2 TD-FC