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ncpchem:molecules_re_2010_01b
Table of Contents
Working title: re_2010_01b
B3LYP equilibrium structure
- re_2010_01b.xyz
18 H 1.998052 -0.023833 -0.320343 C 1.126239 -0.194236 0.337077 C 1.052464 -1.685296 0.695707 S -0.680831 -2.076946 1.161897 O -0.024317 0.091346 -0.449660 C 1.220571 0.737722 1.543096 Re -1.834085 -0.567343 -0.321856 O -3.205009 -0.922128 0.622350 O -2.112346 -1.134291 -1.893354 C -2.269446 1.516581 -0.316773 H -3.336001 1.669314 -0.537049 H -2.044222 1.890028 0.695806 H -1.627604 2.025474 -1.047249 H 1.343254 -2.310229 -0.161890 H 1.697512 -1.933478 1.552811 H 0.398003 0.554634 2.252872 H 2.175776 0.583684 2.071089 H 1.175851 1.786936 1.213158
B3LYP infrared spectrum
ncpchem/molecules_re_2010_01b.txt · Last modified: 2024/04/24 16:40 by 110.249.201.231
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