DOI: 10.14469/hpc/6432 Metadata

Created: 2019-12-05 18:31

Last modified: 2019-12-23 12:26

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gausian 16 calculations

Embargo

Access code: k7wy-v9fe

Release embargo

Member of collection / collaboration

DOI	Description
10.14469/hpc/6268	Calculations for Pyrimidine nucleoside syntheses by late-stage base heterocyclization reactions.

Members

DOI	Description
10.14469/hpc/6452	Addn/elim alternative to frag, TS1: addition to NCO, full system de-CF2 G = -2417.801334 DG=14.02
10.14469/hpc/6460	Addn/elim alternative to frag, TS2: addition to carbonyl, full system de-CF2 G=-2417.794191 DG=18.50
10.14469/hpc/6450	Addn/elim alternative to frag TS3, C-O cleavage full system de-CF2 G=-2417.792601 DG = 19.5
10.14469/hpc/6509	Fragmentation, fullest model reactant de-CF2 G=-2417.823672 DG = 0.0
10.14469/hpc/6467	Fragmentation, fullest model reactant ( R)-F G=-2516.990860 DG = 0.0
10.14469/hpc/6433	Addn/elim alternative to frag TS3 => Product de-CF2 G=-2417.846315 DG = -14.2
10.14469/hpc/6523	Fragmentation, fullest model TS3 ( R)-F G = -2516.953562
10.14469/hpc/6524	Fragmentation, fullest model TS2 ( R)-F G = -2516.959078
10.14469/hpc/6525	fragmentation, fullest model reactant ( S)-F G = -2516.986651
10.14469/hpc/6530	Fragmentation, fullest model TS1 ( S)-F G = -2516.962665

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