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mostafa-razavi / TranSFF

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NIST Coumpounds #11

Open mostafa-razavi opened 4 years ago

mostafa-razavi commented 4 years ago

NIST Alkanes:

C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C16

NIST Branched Alkanes:

FILE NAME Sites
ISOBUTAN.FLD 2-methylpropane CH
NEOPENTN.FLD 2,2-dimethylpropane C
IPENTANE.FLD 2-methylbutane CH
IHEXANE.FLD 2-methylpentane CH
IOCTANE.FLD 2,2,4-trimethylpentane C, CH