橡胶
热化学
蒽
气相
化学
焓
从头算
从头算量子化学方法
计算化学
热力学
物理化学
分子
光化学
有机化学
物理
作者
Arseniy A. Otlyotov,Ivan Yu. Kurochkin,Yury Minenkov,Pia C. Trapp,Jan‐Hendrik Lamm,G. V. Girichev,Norbert W. Mitzel
摘要
Gas-phase structures of anthracene and rubrene were experimentally determined by gas electron diffraction and its enthalpy of formation was derived from DLPNO-CCSD(T) calculations to resolve the discrepancy in its experimental counterparts.
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