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. 2022 Apr 11;87(9):5866–5881. doi: 10.1021/acs.joc.2c00154

Table 5. Energies (kJ·mol–1) Corresponding to Scheme 3 Calculated at the DLPNO/CCSD(T)/def2-TZVP//B3LYP/6-311++G(d,p) Levela.

  parent 4-NO2 5-NO2 6-NO2 7-NO2
  a b c d e
2-isomer 1-CH2OH (reference) 0.0 0.0 0.0 0.0 0.0
3 isomer 2-CH2OH 18.6 12.6 16.6 16.9 13.3
1-1H (reference) 0.0 0.0 0.0 0.0 0.0
1-2H 18.3 10.5 16.3 16.6 42.9
a

The values are given relative to reference compounds.