Diazo...

Rainer Glaser*

Department of Chemistry, University of Missouri-Columbia, Columbia, Missouri, 65211 (USA)


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Matrix 1. Acyclic
Acyclic, SINGLET
RHF/6-31G* RHF/6-311G** MP2/6-31G* MP2/6-311G**
Acyclic, TRIPLET
UHF/6-31G* UHF/6-311G** MP2/6-31G* MP2/6-311G**


Matrix 2. Cyclic
Cyclic, SINGLET
RHF/6-31G* RHF/6-311G** MP2/6-31G* MP2/6-311G**
Cyclic, TRIPLET
UHF/6-31G* UHF/6-311G** MP2/6-31G* MP2/6-311G**


Matrix _. Diazo
Diazo, SINGLET
RHF/6-31G* RHF/6-311G** MP2/6-31G* MP2/6-311G**
Cyclic with N2 in-plane, SINGLET
RHF/6-31G* RHF/6-311G** MP2/6-31G* MP2/6-311G**
Cyclic with N2 out-of-plane, SINGLET
UHF/6-31G* UHF/6-311G** MP2/6-31G* MP2/6-311G**
Acyclic with N2 in-plane, SINGLET
RHF/6-31G* RHF/6-311G** MP2/6-31G* MP2/6-311G**
Acyclic with N2 out-of-plane, SINGLET
UHF/6-31G* UHF/6-311G** MP2/6-31G* MP2/6-311G**


Matrix _. Diazo Triplet
Diazo, TRIPLET
UHF/6-31G* UHF/6-311G** MP2/6-31G* MP2/6-311G**
8T---N2, TRIPLET, in-plane aggregate
UHF/6-31G* UHF/6-311G** MP2/6-31G* MP2/6-311G**


Matrix _. Spiro Diazo Compound
Spiro Diazo Compound, TRIPLET
UHF/6-31G* UHF/6-311G** MP2/6-31G* MP2/6-311G**
Diazo, TRIPLET oop
UHF/6-31G* UHF/6-311G** MP2/6-31G* MP2/6-311G**