Optimization of parameters for semiempirical methods II. Applications

10.1021/ja00457a004

10.1021/ja00839a002

10.1021/ja00299a024

Dewar M. J. S., 1987, J. Am. Chem. Soc., 100, 58, 10.1021/ja00469a010

Davis L. P., 1981, J. Comput. Chem., 4, 443

10.1021/om00133a029

10.1002/jcc.540070206

10.1002/jcc.540040207

10.1002/jcc.540040412

10.1002/jcc.540050413

M. J. S.DewarandE. G.Zoebisch J. Mol. Struct. Theochem. (in press).

10.1021/om00150a020

10.1002/9783527619825

Wagman D. D., 1982, The NBS Tables of Chemical Thermodynamic Properties

Chase M. W., 1985, JANAF Thermochemical Tables

10.1021/ja00457a005

Stewart J. J. P., 1983, MOPAC, A Semi‐Empirical Molecular Orbital Program, QCPE, 455

10.1093/comjnl/6.2.163

10.1093/comjnl/10.4.406

10.1093/imamat/6.3.222

10.1093/comjnl/13.3.317

10.1090/S0025-5718-1970-0258249-6

10.1090/S0025-5718-1970-0274029-X

10.1016/0166-1280(86)80029-X

10.1038/198476a0

10.1063/1.1700148

10.1016/0022-1902(70)80154-3

Jug K., 1987, J. Comp. Chem., 9, 40, 10.1002/jcc.540090106

For example 6‐31G**with 2nd or 4th order Møoller‐Plesset corrections.

Weast R. C., 1980, CRC Handbook of Chemistry and Physics, F

10.1080/07370658708218544

Kebarle P., 1976, Environmental Effects on Molecular Structure and Properties, 81, 10.1007/978-94-010-1837-1_6

J. O.Morley J. Chem. Soc. Perkin Trans. II(in press).

10.1016/0022-2860(74)85039-8

10.1016/0009-2614(85)85236-2

10.1021/ja00839a005

10.1073/pnas.82.8.2225