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Allyl (C3H5)

Cross Sections
 
Incident electron energy, T = eV


Graph of BEB Cross Section

Table of BEB Cross Sections at Specific Energies in HTML or ASCII


 
Molecular Orbital Constants

Mol.
Orbital
B (eV) U (eV) N Q Double
Ion.
Special
Calc.
Remarks
1a1 305.82 435.71 2 1 Yes none UHF(averaged)
1b1 305.50 436.13 2 1 Yes none none
2a1 305.37 436.52 2 1 Yes none none
3a1 29.06 40.11 2 1 Yes none none
2b1 22.22 38.53 2 1 No none B from OVGF
4a1 18.90 32.55 2 1 No none B from OVGF
5a1 16.38 26.98 2 1 No none B from OVGF
3b1 15.04 32.24 2 1 No none B from OVGF
4b1 13.65 32.38 2 1 No none B from OVGF
6a1 12.96 30.58 2 1 No none B from OVGF
1b2 10.94 26.63 2 1 No none B from OVGF
1a2 8.02 31.57 1 1 No none B from CCSD(T)
B: Binding Energy
U: Average Kinetic Energy
N: Electron Occupation Number
Q: Dipole Constant
Double Ion.: Double Ionization Included
Special Calc.: Modified BEB theory (if appropriate)

ASCII Table of Molecular Orbital Constants

Chemical Structure and Data from the NIST Chemistry WebBook


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