I am using ThermoDateEstimator (in RMG-Java 4.0.1) with the strategy "Hybrid" to calculate the thermo data. In general, it works great. However, for the following species, I can only use the "BensonOnly" strategy instead. Any comments?
1 C 0 {2,S} {5,S} {6,S} {10,S}
2 C 0 {1,S} {3,S} {10,S}
3 C 0 {2,S} {4,S}
4 C 0 {3,S} {5,S}
5 O 0 {1,S} {4,S}
6 C 0 {1,S} {7,S}
7 C 0 {6,S} {8,S}
8 C 0 {7,S} {9,S}
9 C 0 {8,S}
10 O 0 {1,S} {2,S}
Hello,
I am using ThermoDateEstimator (in RMG-Java 4.0.1) with the strategy "Hybrid" to calculate the thermo data. In general, it works great. However, for the following species, I can only use the "BensonOnly" strategy instead. Any comments?
1 C 0 {2,S} {5,S} {6,S} {10,S} 2 C 0 {1,S} {3,S} {10,S} 3 C 0 {2,S} {4,S} 4 C 0 {3,S} {5,S} 5 O 0 {1,S} {4,S} 6 C 0 {1,S} {7,S} 7 C 0 {6,S} {8,S} 8 C 0 {7,S} {9,S} 9 C 0 {8,S} 10 O 0 {1,S} {2,S}