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. 2011 Jun 9;22(8):1420–1431. doi: 10.1007/s13361-011-0161-5

Table 2.

Relative Energies of 2-Aminoethanolate, 2-Hydroxyazanide, and the Connecting Transition Structure

Structure SCF energies (hartree) Relative free energies (298 K, kJ/mol) Relative energies (0 K, kJ/mol)
M06-2X/ 6-311++G(d,p) CCSD(T)/ aug-cc-pVTZ M06-2X/ 6-311++G(d,p) CCSD(T)/ aug-cc-pVTZ M06-2X/ 6-311++G(d,p) CCSD(T)/ aug-cc-pVTZ
2-Aminoethanolate -209.7663371 -209.4752307 00.0 00.0 00.0 00.0
 TS -209.7465832 -209.4559034 41.7 40.5 41.3 40.2
2-Hydroxyethylazanide -209.7468252 -209.4567026 46.5 43.9 41.3 44.0