Sidebar
Hotfix release available: 2024-02-06a "Kaos".
upgrade now! [55.1] (what's this?)
New release available: 2024-02-06 "Kaos".
upgrade now! [55] (what's this?)
Hotfix release available: 2023-04-04a "Jack Jackrum".
upgrade now! [54.1] (what's this?)
New release available: 2023-04-04 "Jack Jackrum".
upgrade now! [54] (what's this?)
Hotfix release available: 2022-07-31b "Igor".
upgrade now! [53.1] (what's this?)
Hotfix release available: 2022-07-31a "Igor".
upgrade now! [53] (what's this?)
New release available: 2022-07-31 "Igor".
upgrade now! [52.2] (what's this?)
New release candidate 2 available: rc2022-06-26 "Igor".
upgrade now! [52.1] (what's this?)
New release candidate available: 2022-06-26 "Igor".
upgrade now! [52] (what's this?)
Hotfix release available: 2020-07-29a "Hogfather".
upgrade now! [51.4] (what's this?)
ncpchem:molecules_re_2010_02a
Table of Contents
Working title: re_2010_02a
B3LYP equilibrium structure
- re_2010_02a.xyz
21 Re -1.855269 -0.889887 -0.686164 O -2.297749 0.353268 0.343724 O -0.504292 -0.283577 -2.124690 C 1.545938 -1.178888 -1.259016 C -3.093171 -0.730268 -2.423072 N -0.284793 -2.079421 0.064218 S -3.068374 -2.786251 -0.225857 C -1.869446 -3.832731 0.750451 C -0.677941 -2.989831 1.167263 H -1.561607 -4.673318 0.107425 H -2.389506 -4.240784 1.630078 H 0.179246 -3.621434 1.458044 H -0.949670 -2.361949 2.033404 C 0.990327 -1.993958 -0.248125 H -4.159831 -0.927515 -2.234046 H -2.738272 -1.469989 -3.161636 H -2.955765 0.269163 -2.869561 C 0.783330 -0.405428 -2.112829 H 1.293336 0.164242 -2.906348 H 2.626278 -1.198455 -1.400040 H 1.684779 -2.628550 0.321746
B3LYP infrared spectrum
ncpchem/molecules_re_2010_02a.txt · Last modified: 2024/04/22 17:34 by 111.225.148.75
Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Share Alike 4.0 International
