Difference between revisions of "Phenoxyl Radical calcs"
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| − | [Free_radical_calculations ...return to main page] | + | [[Free_radical_calculations|...return to main page]] |
=Phenoxyl Radical= | =Phenoxyl Radical= | ||
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===B3LYP/6-31G(d)=== | ===B3LYP/6-31G(d)=== | ||
| − | #N B3LYP/6-31G(d) OPT density=current Geom=Connectivity | + | #N B3LYP/6-31G(d) OPT density=current Geom=Connectivity |
Isotropic Fermi Contact Couplings | Isotropic Fermi Contact Couplings | ||
| Line 26: | Line 26: | ||
11 H(1) 0.00194 8.66387 3.09149 2.88996 | 11 H(1) 0.00194 8.66387 3.09149 2.88996 | ||
12 H(1) -0.00606 -27.07724 -9.66183 -9.03200 | 12 H(1) -0.00606 -27.07724 -9.66183 -9.03200 | ||
| + | |||
| + | ===B3LYP/EPR-II=== | ||
| + | #N B3LYP/EPR-ii OPT density=current Geom=Connectivity | ||
| + | |||
| + | Isotropic Fermi Contact Couplings | ||
| + | Atom a.u. MegaHertz Gauss 10(-4) cm-1 | ||
| + | 1 C(13) 0.03163 35.56338 12.68990 11.86267 | ||
| + | 2 C(13) -0.02442 -27.44958 -9.79469 -9.15619 | ||
| + | 3 C(13) 0.02106 23.67711 8.44858 7.89783 | ||
| + | 4 C(13) -0.03371 -37.89824 -13.52303 -12.64149 | ||
| + | 5 C(13) 0.02106 23.67727 8.44864 7.89789 | ||
| + | 6 C(13) -0.02442 -27.44963 -9.79471 -9.15621 | ||
| + | 7 H(1) 0.00183 8.18115 2.91924 2.72894 | ||
| + | 8 H(1) -0.00462 -20.66457 -7.37363 -6.89296 | ||
| + | 9 O(17) 0.04259 -25.81689 -9.21211 -8.61159 | ||
| + | 10 H(1) -0.00462 -20.66447 -7.37360 -6.89292 | ||
| + | 11 H(1) 0.00183 8.18112 2.91923 2.72893 | ||
| + | 12 H(1) -0.00592 -26.45711 -9.44056 -8.82514 | ||
Latest revision as of 16:32, 8 March 2018
Phenoxyl Radical
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
B3LYP/EPR-II
#N B3LYP/EPR-ii OPT density=current Geom=Connectivity
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.03163 35.56338 12.68990 11.86267
2 C(13) -0.02442 -27.44958 -9.79469 -9.15619
3 C(13) 0.02106 23.67711 8.44858 7.89783
4 C(13) -0.03371 -37.89824 -13.52303 -12.64149
5 C(13) 0.02106 23.67727 8.44864 7.89789
6 C(13) -0.02442 -27.44963 -9.79471 -9.15621
7 H(1) 0.00183 8.18115 2.91924 2.72894
8 H(1) -0.00462 -20.66457 -7.37363 -6.89296
9 O(17) 0.04259 -25.81689 -9.21211 -8.61159
10 H(1) -0.00462 -20.66447 -7.37360 -6.89292
11 H(1) 0.00183 8.18112 2.91923 2.72893
12 H(1) -0.00592 -26.45711 -9.44056 -8.82514