Skip to main content
. 2014 Jan 9;6(1):27–46. doi: 10.1007/s12551-013-0127-x

Table 3.

Energetics (kcal/mol) for the disulfide formation reaction between MeSH and MeSNO in gas phase in which one explicit water molecule in gas phase was included and using different solvating schemes to account for the effect of water and acetonitrilea

Species CBS-QB3/6-311 + G*
Gas Gas + H2O CPCM (water) + H2O CPCM (CH3CN) + H2O
1 + 2 0 0 0 0
TS 50.4 36.1 33.2 30.3
MeSSMe + HNO 5.6 6.0 2.1 4.3

aData from Li et al. (2006)