Data from: Adjusting quantum interference in single-molecule field-effect transistors by heteroatoms

The raw data for the journal article: "Adjusting quantum interference in single-molecule field-effect transistors by heteroatoms" (DOI: 10.1103/fhdz-wsw6). The raw data contain: (1) Cartesian coordinates of isolated 2,5-IA, 2,5-OA, 2,5-TA, 2,4-IA, 2,4-OA and 2,4-TA molecules, and corresponding single-molecule FET devices. (2) Electric dipole moments and components along transport direction change as a function of external longitudinal or vertical electric fields. (3) Electronic transport characteristics (current ISD as functions of sourcedrain bias voltage VSD and gate voltage VG, ON/OFF current ratio) for each single-molecule FET device.