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Communication
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ARTICLE
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- High-level Ab Initio Energy Divergences between Theoretical Optimized and Experimental Geometries
- Su Ke-He, Wei Jun, Hu Xiao-Ling, Yue Hong, Lv Ling, Wang Yu-Bin, Wen Zhen-Yi
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High-level ab initio, QCISD (T) /6-311 + G(3 df, 2p), energy from the least accurate theoretical bond distance was calcu...
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Acta Phys. -Chim. Sin. 2000, 16 (08), 718-723.
DOI: 10.3866/PKU.WHXB20000809
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