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Benchmark Study of the Structural and Thermochemical Properties of a Dihydroazulene/Vinylheptafulvene Photoswitch
Mads Koerstz, Jonas Elm,
Kurt Valentin Mikkelsen
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Corresponding author af dette arbejde
Kemisk Institut
8
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Keyphrases
Photoswitches
100%
Dihydroazulene
100%
Structural Properties
100%
Vinylheptafulvene
100%
Density Functional Theory
66%
Energy Storage
66%
CCSD(T)
50%
Single Point Energy
33%
M06-2X
33%
PBE0
33%
Cc-pVTZ
33%
B3LYP
33%
Local Pairs
16%
Thermal Contribution
16%
Synthetic Derivatives
16%
Coupled Cluster
16%
Gibbs Free Energy
16%
Equilibrium Geometry
16%
Cc-pVDZ
16%
Domain-independent
16%
Error Sources
16%
Free Energy
16%
Chemistry
Photoswitch
100%
CCSD
100%
Density Functional Theory
50%
Energy Storage
50%
DFT-B3LYP Calculation
25%
Coupled Cluster
12%
Gibbs Free Energy
12%
Free Energy
12%
Chemical Engineering
Gibbs Free Energy
100%
Free Energy
100%
Material Science
Density
100%