levulinic-nanoreactor-qc：数据存储库：从头算纳米React器在开发新的过氧化物驱动的酮氧化React中的应用 （191个子文件） 
qchem2.in 3KB qchem1.in 3KB meci_optim.log 29KB README.md 1KB 2-transition-freq.out 4.73MB 2-transition-freq.out 2.95MB 1-reactant-freq.out 2.76MB 3-product-freq.out 2.76MB 3-product-freq.out 2.74MB 1-reactant-freq.out 2.72MB 2-transition-freq.out 2.69MB 3-product-freq.out 2.66MB 1-reactant-freq.out 2.65MB 3-product-freq.out 2.14MB 3-product-freq[Conflict].out 2.14MB 2-transition-freq.out 2.11MB 2-transition-freq[Conflict].out 2.11MB 1-reactant-freq.out 2.08MB 3-product-freq.out 1.83MB 1-reactant-freq.out 1.83MB 2-transition-freq.out 1.83MB 1-reactant-freq.out 1.83MB 2-transition-freq.out 1.83MB 1-reactant-freq.out 1.82MB 2-transition-freq.out 1.82MB 1-reactant-freq.out 1.82MB 3-product-freq.out 1.82MB 3-product-freq.out 1.82MB 2-transition-freq.out 1.82MB 2-transition-freq.out 1.82MB 2-transition-freq.out 1.82MB 3-product-freq.out 1.82MB 3-product-freq.out 1.82MB 1-reactant-freq.out 1.82MB 2-transition-freq.out 1.82MB 1-reactant-freq.out 1.82MB 3-product-freq.out 1.82MB 3-product-freq.out 1.82MB 1-reactant-freq.out 1.82MB 2-transition-freq.out 1.68MB 2-transition-freq.out 1.68MB 2-transition-freq.out 1.67MB 1-reactant-freq.out 1.67MB 2-transition-freq.out 1.67MB 2-transition-freq.out 1.67MB 2-transition-freq.out 1.67MB 1-reactant-freq.out 1.67MB 1-reactant-freq.out 1.67MB 1-reactant-freq.out 1.67MB 2-transition-freq.out 1.67MB 2-transition-freq.out 1.67MB 3-product-freq.out 1.67MB 3-product-freq.out 1.67MB 2-transition-freq.out 1.66MB 3-product-freq.out 1.66MB 1-reactant-freq.out 1.66MB 2-transition-freq.out 1.66MB 1-reactant-freq.out 1.66MB 3-product-noPT-freq.out 1.66MB 3-product-freq.out 1.66MB 3-product-freq.out 1.66MB 3-product-freq.out 1.66MB 2-transition-freq.out 1.66MB 1-reactant-freq.out 1.66MB 3-product-freq.out 1.66MB 1-reactant-freq.out 1.66MB 3-product-freq.out 1.66MB 2-transition-freq.out 1.33MB 1-reactant-freq.out 1.26MB 2-transition-freq.out 1.26MB 3-product-freq.out 1.26MB 2-transition-freq.out 1.16MB 1-reactant-freq.out 1.12MB 2-transition-freq.out 1.12MB 3-product-freq.out 1.12MB 1-reactant-freq.out 1.06MB 3-product-freq.out 1.06MB 1-reactant-freq.out 905KB 2-transition-freq.out 905KB 3-product-freq.out 905KB 1-reactant-freq.out 782KB 3-product-freq.out 781KB 2-transition-freq.out 781KB 1-reactant-sp.out 493KB 2-transition-sp.out 444KB qchem1_diradical.out 61KB qchem2_closed.out 61KB 3-product-grad.out 32KB 1-reactant-grad.out 32KB 3-product-grad.out 24KB 1-reactant-grad.out 24KB 3-product-grad.out 24KB 3-product-grad.out 24KB 1-reactant-grad.out 24KB 1-reactant-grad.out 24KB 1-reactant-grad.out 24KB 3-product-grad.out 24KB 1-reactant-grad.out 21KB 3-product-grad.out 21KB getFreeEnergyDiff.py 2KB共 191 条
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