Performance of CASPT2 and DFT for Relative Spin-State...

Journal of Chemical Theory and Computation 2010 / 02 Vol. 6; Iss. 2

Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models

Vancoillie, Steven, Zhao, Hailiang, Radoń, Mariusz, Pierloot, Kristine
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Volume:
6
Language:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/ct900567c
Date:
February, 2010
File:
PDF, 313 KB
english, 2010
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