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| chemical name | chemical or linear formula | CAS number | model |
|---|---|---|---|
| methane | CH4 | 74-82-8 | TraPPE-UA |
| n-pentane | CH3(CH2)3CH3 | 109-66-0 | TraPPE-UA |
| benzene | C6H6 | 71-43-2 | TraPPE-UA |
| water | H2O | 7732-18-5 | SPC/E |
| ethanol | C2H5OH | 64-17-5 | OPLS-AA |
All chemical samples are pure as specified by their respective input files.
