Difference between revisions of "Free radical calculations"
Jump to navigation
Jump to search
(Created page with "This page documents our interest in seeing how well hyperfine coupling constants (HFCCs) can be calculated using basic computational approaches. These calculated values can th...") |
|||
| Line 4: | Line 4: | ||
Using MebMO/Gaussian03 on the iMAC Pro | Using MebMO/Gaussian03 on the iMAC Pro | ||
| − | + | ===B3LYP/6-31G(d)=== | |
#N B3LYP/6-31G(d) OPT density=current Geom=Connectivity | #N B3LYP/6-31G(d) OPT density=current Geom=Connectivity | ||
Revision as of 19:56, 6 March 2018
This page documents our interest in seeing how well hyperfine coupling constants (HFCCs) can be calculated using basic computational approaches. These calculated values can then be compared to experimentally determined HFCCs.
WebMO/Gaussian 03
Using MebMO/Gaussian03 on the iMAC Pro
B3LYP/6-31G(d)
- N B3LYP/6-31G(d) OPT density=current Geom=Connectivity
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.04342 48.81449 17.41822 16.28276
2 C(13) -0.02518 -28.30218 -10.09892 -9.44059
3 C(13) 0.03163 35.55848 12.68815 11.86103
4 C(13) -0.02868 -32.23692 -11.50293 -10.75308
5 C(13) 0.03163 35.56113 12.68909 11.86191
6 C(13) -0.02518 -28.30306 -10.09924 -9.44088
7 H(1) 0.00194 8.66420 3.09160 2.89006
8 H(1) -0.00483 -21.59327 -7.70501 -7.20274
9 O(17) 0.05462 -33.11341 -11.81569 -11.04545
10 H(1) -0.00483 -21.59202 -7.70457 -7.20232
11 H(1) 0.00194 8.66387 3.09149 2.88996
12 H(1) -0.00606 -27.07724 -9.66183 -9.03200