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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Nov-2021 | C25 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -1875.43410799; Eh | ||||
17-Nov-2021 | C34 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -5834.66817971; Eh | ||||
17-Nov-2021 | C31 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -3294.18707056; Eh | ||||
17-Nov-2021 | C36 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -1859.38747427; Eh | ||||
17-Nov-2021 | C44 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -3393.61153086; Eh | ||||
17-Nov-2021 | C45 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -3087.80912011; Eh | ||||
17-Nov-2021 | C46 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -2501.18748098; Eh | ||||
17-Nov-2021 | C53 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -4472.81569055; Eh | ||||
17-Nov-2021 | C52 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -3447.37470890; Eh | ||||
17-Nov-2021 | C51 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -3432.89166135; Eh |
Results 491-500 of 724 (Search time: 0.002 seconds).
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Subject
- 234 C-H activation
- 234 Homogeneous catalysis
- 184 Arynes
- 184 DFT
- 184 Palladium
- 91 Metathesis
- 91 Olefin metathesis
- 50 Hydrogen bonds
- 28 ferrocene
- 7 3+2 cycloaddition
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Method
- 2 TD-FC