Hi, Niri, Thanks for your kind reply!
I'm interested in the shifts of the centers and the cases I'm looking for are as generic as possible: since I just have to discuss changes in the shifts as I change ligands.
For Pt, cisplatin is a nice example (NMR Pt):
Pt 0.0000000000 0.0000000000 -0.5490000000
Cl -1.3380000000 0.0000000000 -2.0390000000
Cl 1.3380000000 0.0000000000 -2.0390000000
N -1.1670000000 0.0000000000 0.4210000000
N 1.1670000000 0.0000000000 0.4210000000
H -2.0610000000 0.0000000000 -0.1470000000
H -1.1880000000 -0.8320000000 1.0200000000
H -1.1880000000 0.8320000000 1.0200000000
H 1.1880000000 0.8320000000 1.0200000000
H 1.1880000000 -0.8320000000 1.0200000000
H 2.0610000000 0.0000000000 -0.1470000000
For NMR 33S something as simple as a pentane-2-thione
S 2.0126039971 -0.7057568749 -0.9892147752
C 1.4572870092 1.7692560622 0.1297002820
C 1.0355430215 0.3402259051 -0.1099268498
C -0.3202179169 -0.1077466416 0.4062306655
C -1.4529323559 0.5254982104 -0.3996040888
C -2.8044481870 -0.0524938220 -0.0126816209
H 2.5179039586 1.9290059824 -0.0849756732
H 0.8662779053 2.4329882351 -0.5082904851
H 1.2728254229 2.0308776543 1.1758346198
H -0.3994008514 0.1872182798 1.4595774532
H -0.3982657278 -1.2010021749 0.3739390036
H -1.2882085228 0.3716488078 -1.4725891718
H -1.4660715631 1.6093750640 -0.2354685558
H -3.6023295002 0.4373613819 -0.5796126760
H -2.8464844765 -1.1251976779 -0.2271334020
H -3.0046506874 0.0937240909 1.0534492808
And I'm sorry if this is a very simple question (I'm reading as much as I can). I'm new to NWChem and this is the first time I have to deal with NMR shifts.
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