suppmat954. 3352KB Jun 05 2011 09:30:56 PM
Bebas
12
0
0
Teks penuh
Gambar
+6
Garis besar
Dokumen terkait
Ground and excited state CASPT 2 geometry optimisations of small organic molecules.
Heats of formation for 622 molecules determined by the PDDG/PM3 and PDDG/MNDO methods with results from PM5, PM3, AM1, and MNDO for comparison.. Molecules whose heats of formation
Selected frontier molecular orbitals (FMOs) of
Supplementary Material.
The C–C X-ray bond lengths have a correction of +0.002 Å for thermal motions. Space group
Detailed comparisons of calculated force-field intermolecular interaction energies and geometries to scaled quantum mechanical results: • MMFF94 (Table SM-II). • MMFF94s (Table
The electronic energies calculated by
TAE/RECON PETN Molecular Surface Properties
