The absorption spectrum by using CIS method of quantum chemical calculation agrees with the experimental spectrum.
由量化计算中的CIS方法所获得的吸收谱理论值与实验值吻合较好。
Some quantum data such as ionization energy, advanced linear orbital level and conjugated energy were calculated by quantum chemical initial calculation method.
采用量子化学从头算的方法，对电离势、前线轨道能级和共轭能进行了计算。
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