Co(II)-Tetraphenylporphyrin, -1 triplet, up-down-up-down isomer, C2v G=-3294.647447 Guess=Huckel 3B2
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下载链接：
https://data.hpc.imperial.ac.uk/resolve/?doi=5562
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资源简介：
Gaussian Calculation. Convergence to the lowest energy electronic state (3B2) is achieved using a Huckel initial guess rather than the default Harries, which gives the higher energy 3A2
提供机构：
Imperial College London
创建时间：
2019-04-27
