. 2014 Jun 26;48(15):8653–8663. doi: 10.1021/es500997e

Table 1. Activation Free Energies and Reaction Energies^# Calculated at the B3LYP/6-311G* Level for Each Formation Pathways of NDMA from Ranitidine Model during Chloramination.

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At 298 K and 1 atm, in kcal/mol except for ΔS, which is in cal/mol·K.

Values were calculated in the triplet states (for details, see Supporting Information).

Table 1. Activation Free Energies and Reaction Energies# Calculated at the B3LYP/6-311G* Level for Each Formation Pathways of NDMA from Ranitidine Model during Chloramination.