输入文件：%mem=50GB %chk=delta-K9-zone1.chk %nprocshared=24 #p M062X/6-311+G(2d,2p) ...
(NBO) analysis scheme for all the optimized structures at the B3LYP/6-311G (2d,2p) level of theory, and the most reactive sites of the molecules ... K Anandan,P Kolandaivel,R Kumaresan - 《International Journal of Quantum Chemistry》 被引量: 11发表: 2010年 Theoretical Studies on Novel...