diff --git a/input/thermo/libraries/SulfurLibrary.py b/input/thermo/libraries/SulfurLibrary.py index a474f4a2eb..da12b592c0 100644 --- a/input/thermo/libraries/SulfurLibrary.py +++ b/input/thermo/libraries/SulfurLibrary.py @@ -6206,3 +6206,39 @@ """, ) +entry( + index = 198, + label = "DMSO4H", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 S u0 p0 c0 {1,D} {3,S} {5,S} {6,S} {7,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u1 p2 c0 {3,S} +5 O u0 p2 c0 {2,S} {8,S} +6 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([37.13,42.12,46.36,50.03,55.88,60.17,66.54],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (-47.5,'kcal/mol','+|-',1), + S298 = (95.24,'cal/(mol*K)','+|-',1), + ), + shortDesc = u"""Calculated by RJG - cbs-qb3""", + longDesc = +u""" +Calculated by Ryan Gillis - Sept 2019 cbs-qb3 +""", +) + + +