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Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/4.0/).
The correlation between the πCC → nZ* orbital–orbital interaction energy (designated as ENBO1) and the EintBSSE (this is Eint defined in section 3 and next corrected for BSSE); both values in kJ/mol.