Excess of reactivity calculated with the TRIPOLI4® code for the MISTRAL-1 configuration at 20 °C. The differences Ci − C1 are calculated by using the result obtained with the official T4 library as reference.
|Thermal scattering law for H in H2O||Ci − E||Ci − C1|
|C1||Official T4 library based on JEFF-3.1.1||196 ± 10 pcm||–|
|C2||H(H2O) of the official T4 library is replaced by
1H generated with the Free Gas Model
(no THERMR processing)
|958 ± 10 pcm||+762 ± 14 pcm|
|C3||H(H2O) of the official T4 library is replaced by
H(H2O) generated from THERMR
|187 ± 10 pcm||-9 ± 14 pcm|
|C4||H(H2O) of the official T4 library is replaced by
H(H2O) generated from LEAPR+THERMR
|186 ± 10 pcm||-10 ± 14 pcm|
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