{"shas":[["7f707ddee9b8fe32e0b8d5b906cebaba3140c56e","d2efaa4c3e5af267960de800d4d586f2bce0207f@mit.edu","Adding new thermo_library to RMG database: CBS_QB3_1dHR\n\nThe entries in this library represent the species thermochemistry MRH has\ncorrected during his work on the butanol isomers.\n\nThe species thermochemistry was calculated using CanTherm.  The CBS-QB3 method\nwas used to calculate the ZPE and optimized geometry.  The frequencies were\ncalculated using DFT, using the B3LYP/CBSB7 basis set, and then scaled by 0.99\nas suggested by Petersson et al.  The 1-d separable hindered rotor\napproximation was used for all low-frequency internal rotor modes.\nBond-additivity corrections were used to calculate the reported Hf298.\n\nUnits of enthalpy are kcal mol-1.\nUnits of entropy and heat capacity are cal mol-1 K-1.\n\nThe uncertainties are guesses by MRH.","Josh Allen"],["ce47c983de3ad260309e42a3e7a79c85af8692c7","d2efaa4c3e5af267960de800d4d586f2bce0207f@mit.edu","Adding the new Klippenstein H2/O2 thermo library.\n\nThe thermo comes from the new new Dryer/Klippenstein (2011) mechanism.","Josh Allen"],["127f77bc3c1a30bb4bef44f40418601af6556830","d2efaa4c3e5af267960de800d4d586f2bce0207f@mit.edu","Added new rate in H_abstraction:\n\nHO2 + CH3-CH2-CH2-CH=O = H2O2 + CH3-CH2-CH2-C*=O\nfrom CBS-QB3 calculations\n\nJWA note: Unlike in RMG-Java, I have added this to training since we know\nwhat the reactants and products are.","Josh Allen"],["8f663cfe9b8f51d31227631cea71b7f7ca30a89a","d2efaa4c3e5af267960de800d4d586f2bce0207f@mit.edu","Modified Cyclic Ether Family to form lactones\n\nDefination of head nodes was changed to include CO with Cd\nAdditional definination were added to include formation of lactone\n\nFollowing rates were also added\nThe rate for CH2CH2CH2CH2C(O)OOH -> 6 membered Lactone + OH\nA=1.27E+08 s-1  n=0.77 Ea=18.73 kcal/mol (CBS-QB3)\nThe rate for CH2C(O)OOH -> 3 membered Lactone + OH\nA=1.9E+17 s-1 n=-1.1 Ea=27.2 kcal/mol (Calculated by CFG and JWA)","Josh Allen"],["60256ef7b16c68ee1776b27be020d0982f459f45","d2efaa4c3e5af267960de800d4d586f2bce0207f@mit.edu","Added rate rules to intra_H_migration from Sandeep calculations and Atkinson literature.\n\nSandeep calculations are taken from DOI: 10.1021/jp9098792\n\nThe A factor in the paper differs from the ones added to the library as the\npaper assumes a slightly different Arrhenius form compared to the default RMG\none. A few new groups were added to the dictionary and tree files to account\nfor the change in the TS ring size or the H being abstracted. The new library\nentries have been checked by performing PopulateReactions jobs with the\noriginal molecules in Sandeep's paper and checking if the right entry is\nlocated.\n\nRMG's previous estimates were based on Curran's estimates for ROO.\nisomerizations and were atleast 4 orders of magnitude too slow at about\n1000 K when compared with recommendations from NIST, a review by Orlando\net al.(DOI:10.1021/cr020527p) and recent articles that I have looked at\n(Veerecken2010(DOI: 10.1039/c0cp00387e) and Somnitz2008(DOI: 10.1039/b711429j)).\n\nThe rates added correspond to 1,5 shift only as these are believed to be\nfaster than others due to ring strain considerations. I have not added\nspecial rates for migration in RC(O)CH2C(O.)R' type of species which can\narise in low temperature oxidation due to cleavage of the O-O bond in\nketohydroperoxides. This is based on a preliminary examination of the\nresults by Veerecken2010 who report that the presence of the carbonyl\ndoes not significantly alter the rate compared to the base alkoxy radical.","Josh Allen"],["7a3b75277bca1d7a3d214bbe301aa12d2a8648f3","d2efaa4c3e5af267960de800d4d586f2bce0207f@mit.edu","Fixes to the importOldDatabase script to restore it to working order.\n\nThis updates things to match the current way the database is stored in\nmemory (so that we can add entries to the history).","Josh Allen"],["c5804e6c3b2c998544f2f3720e451e6d2cfe610c","d2efaa4c3e5af267960de800d4d586f2bce0207f@mit.edu","Updated kineticsGroups.py to look for the depositories in the right place.\n\nThis script wasn't updated when I moved the depositories into the kinetics\nfamilies, and so was broken. With this fix it should be back to working\norder.","Josh Allen"],["8961d6e1e721ede5ce2f1040eb5996203952cb8d","d2efaa4c3e5af267960de800d4d586f2bce0207f@mit.edu","Merge branch 'summer2011'","Josh Allen"]],"ref":"refs/heads/master","size":8,"head":"8961d6e1e721ede5ce2f1040eb5996203952cb8d","push_id":43021396}