Measuring the relative reactivity of the carbon-hydrogen bonds of alkanes as nucleophiles Collection home page
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DOI: 10.19061/iochem-bd-1-90
This dataset derived results are published in:
Manuscript title: Measuring the relative reactivity of the carbon-hydrogen bonds of alkanes as nucleophiles
Journal: Angew. Chem. Int. Ed.
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Collection's Items (Sorted by Submit Date in Descending order): 1 to 18 of 18
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 18-Jul-2018 | THF | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -232.278247223; Eh | |||
![]() | 18-Jul-2018 | I3_TpAg(N2CHCO2Et) | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g*; lanl2dz | -4637.93935649; Eh | |||
![]() | 18-Jul-2018 | N2CHCO2Et | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -415.673385500; Eh | |||
![]() | 18-Jul-2018 | N2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -109.452344644; Eh | |||
![]() | 18-Jul-2018 | I4_TpAg=carbene | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g*; lanl2dz | -4528.44874152; Eh | |||
![]() | 18-Jul-2018 | I5_TpAgcarbene(CH4) | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g*; lanl2dz | -4568.94464288; Eh | |||
![]() | 18-Jul-2018 | product | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -346.785857742; Eh | |||
![]() | 18-Jul-2018 | I6_TpAg(product) | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g*; lanl2dz | -4569.04528996; Eh | |||
![]() | 18-Jul-2018 | TS2_P0methane | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g*; lanl2dz | -4568.94290862; Eh | |||
![]() | 18-Jul-2018 | methane | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -40.4888420983; Eh | |||
![]() | 18-Jul-2018 | I1_TpAgTHF | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g*; lanl2dz | -4454.55532093; Eh | |||
![]() | 18-Jul-2018 | TS1_N2estr | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g*; lanl2dz | -4637.90176003; Eh | |||
![]() | 18-Jul-2018 | I2_TpAg | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g*; lanl2dz | -4222.22973916; Eh | |||
![]() | 18-Jul-2018 | P1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g*; lanl2dz | -4608.22917600; Eh | |||
![]() | 18-Jul-2018 | P2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g*; lanl2dz | -4647.51422901; Eh | |||
![]() | 18-Jul-2018 | P6 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g*; lanl2dz | -4686.80160107; Eh | |||
![]() | 18-Jul-2018 | S1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g*; lanl2dz | -4647.51622365; Eh | |||
![]() | 18-Jul-2018 | T1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g*; lanl2dz | -4686.80321249; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1 to 18 of 18