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Table 1 Comparison of calculated and experimental relevant parameters

From: Different interface orientations of pentacene and PTCDA induce different degrees of disorder

Bonds in pentacene
	C1-C2	C2-C3	C3-C4	C4-C5	C5-C6	C6-C7	C4-C21	C6-C19	C-H
Ab initio	1.43	1.38	1.44	1.4	1.42	1.43	1.46	1.46	1.1
Exp	1.441	1.358	1.428	1.381	1.409	1.396	1.453	1.464	na
MD	1.397	1.394	1.395	1.399	1.395	1.395	1.403	1.403	1.088
Angles in pentacene
	C-C-C	C-C-C	C-C-C	C-C-C	C-C-C	C-C-C	C-C-C	C-C-C	C-C-C	C-C-C
Exp	121	123	124	124	123	119	119	118	118	118
MD	120.2	120.1	120.1	120.3	120.2	119.8	119.8	119.9	119.8	119.8

A representative selection of bonds and angles of pentacene is presented. A comparison of measured[24] and ab initio[25] parameters with results from the MD calculations is displayed showing a generally good agreement between the methods.

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