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Ligand Additivity and Divergent Trends in Two Types of Delocalization Errors from Approximate Density Functional Theory

Journal Article · · Journal of Physical Chemistry Letters
 [1];  [2];  [3];  [1]
  1. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
  2. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
  3. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States; Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
+ Show Author Affiliations

Not provided.

Research Organization:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
DOE Contract Number:
NA0003965; SC0018096
OSTI ID:
1978115
Journal Information:
Journal of Physical Chemistry Letters, Vol. 13, Issue 20; ISSN 1948-7185
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

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