Ab
initio results
This homepage and any file obtained from here should be cited as:
Michael Schmitt,
http://www-public.rz.uni-duesseldorf.de/~mschmitt/index.html, [name of
compound], [year of publication]
Tryptamine:
MP2/6-311 G(d,p) optimized structures and vibrational frequencies
through analytical second derivatives of nine conformers (Gaussian03).
Gpy(out) Gpy(up) Gpy(in) Gph(out) Gph(up) Gph(in) Anti(up) Anti(ph) Anti(py)
B3-LYP/TZVP optimized
structures and vibrational frequencies through analytical second
derivatives of seven conformers (Turbomole).
Gpy(out) Gpy(up) Gph(out) Gph(up) Anti(up) Anti(ph) Anti(py)
TDB3-LYP/TZVP optimized structures of the 1Lb
excited state and vibrational frequencies
through numerical second derivatives of seven conformers (Turbomole).
Gpy(out) Gpy(up) Gph(out) Gph(up) Anti(up) Anti(ph) Anti(py)
Tryptamine-water:
MP2/6-311 G(d,p) optimized structure: (Gaussian98).
Gpy(out)-water at
amino group
Azaindole:
MP2/6-31 G(d,p) optimized structures and vibrational frequencies
through analytical second derivatives (Gaussian98).
download
CASSCF(10,9)/6-31 G(d,p) optimized structures and vibrational
frequencies
through analytical second derivatives (Gaussian98).
S0
S1
Benzonitrile dimer:
Optimized structures and vibrational frequencies
through analytical second derivatives (Gaussian98).
MP2/6-31G(d,p)
CIS/6-31G(d,p)
Phenol dimer:
MP2/TZVP optimized structure (Gaussian98).
download
Benzoic acid dimer:
MP2/6-31G(d,p) optimized structure (Gaussian98).
download
p-Cyanophenol(H2O)1:
MP2/6-31G(d,p) optimized structures and vibrational frequencies
through analytical second derivatives (Gaussian98).
download
CIS/6-31G(d,p) optimized structures and vibrational frequencies
through analytical second derivatives (Gaussian98).
download
CASSCF(10,9)/6-31 G(d,p) optimized structures and vibrational
frequencies
through analytical second derivatives (Gaussian98).
S0
S1