Hi,
i ran a #P um06L/6-31g* POP=(ReadRadii,MK) NMR=(GIAO,SpinSpin)
calculation for a complex and i got
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.571019D+02 0.000000D+00
3 0.634766D-01 -0.224943D+02 0.000000D+00
4 -0.215578D+02 -0.165834D+01 0.312095D+01 0.000000D+00
5 -0.185103D+00 -0.154102D+02 0.311550D+00 -0.796266D-01 0
as the J coupling constant. Can someone please help me in devising 0.571019D+02?
Dear Derek,
I believe that the value refers to a coupling of 57.1 Hz ( 0.571019D+02 ).
( just move the decimal point by +2 )
I hope that this helps.
Regards,
Mark
Thank you Mark....i believe the letter D is the exponential.. That was very helpful.
In Fortran, the "D" means that the variable is computed in double numerical precision.
"D" in FORTRAN code is for double precision. In general "D" is equal "E"
0.571019D+02 =0.571019E+02= 0.571019*10+2
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