AM1* parameters for vanadium and chromium

Journal of Molecular Modeling

Volumn 15, Issue 10, 2009, Pages 1253-1269

  Kayi, Hakan ^a   Clark, Timothy ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

AM1*; Chromium parameters; Semiempirical MO theory; Vanadium parameters

Indexed keywords

CHROMIUM; VANADIUM; HEAVY METAL;

AM1 PARAMETERS; ARTICLE; BOND ANGLE; BOND LENGTH; CHEMICAL BOND; CHEMICAL PARAMETERS; DENSITY FUNCTIONAL THEORY; DIPOLE; ENERGY; GEOMETRY; HEAT OF FORMATION; IONIZATION; PRIORITY JOURNAL; SYSTEMATIC ERROR; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; QUANTUM THEORY;

CHROMIUM; ELECTRONS; METALS, HEAVY; MODELS, MOLECULAR; QUANTUM THEORY; VANADIUM;

EID: 68949166376     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-009-0489-y     Document Type: Article

References (33)

1. Winget P, Horn AHC, Selçuki C, Martin B, Clark T (2003) J Mol Model 9:408-414
2. Winget P, Clark T (2005) J Mol Model 11:439-456
3. Kayi H, Clark T (2007) J Mol Model 13:965-979
4. Kayi H, Clark T (2009) J Mol Model 15:295-308
5. Dewar MJS, Zoebisch EG, Healy EF, Stewart JJP (1985) J Am Chem Soc 107:3902-3909
6. Voityuk AA, Rösch N (2000) J Phys Chem A 104:4089-4094
7. Dewar MJS, Thiel W (1977) J Am Chem Soc 99(15):4899-4907
8. Thiel W (1998) In: Schleyer PvR, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer HF III, Schreiner PR (eds) Encyclopedia of Computational Chemistry. Wiley, Chichester, p 1599
9. Stewart JJP (1989) J Comp Chem 10:209-220
10. Stewart JJP (1989) J Comp Chem 10:221-264
11. Stewart JJP (1998) In: Schleyer PvR, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer HF III, Schreiner PR (eds) Encyclopedia of Computational Chemistry. Wiley, Chichester, p 2080
12. Komarewsky VI, Miller D (1957) Advances in Catalysis 9:707-715
13. Kotov VV, Avtomonov EV, Sundermeyer J, Aitola E, Repo T, Lemenovskii D (2001) J Organomet Chem 640:21-28
14. Suresh S, Skaria S, Ponrathnam S (1998) Stud Surf Sci Catal 113:915-919
15. Winget P, Clark T (2004) J Comp Chem 25:725-733
16. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery Jr JA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03. Gaussian Inc, Wallingford, CT
17. Dunning TH, Hay PJ (1976) In: Schaefer HF III (ed) Modern theoretical chemistry, vol 3. Plenum, New York, pp 1-28
18. Hay PJ, Wadt WR (1985) J Chem Phys 82(1):270-283
19. Hay PJ, Wadt WR (1985) J Chem Phys 82(1):284-298
20. Hay PJ, Wadt WR (1985) J Chem Phys 82(1):299-310
21. Frisch MJ, Pople JA, Binkley JS (1984) J Chem Phys 80:3265-3269
22. Becke AD (1988) Phys Rev A 38:3098
23. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785
24. Becke AD (1993) J Chem Phys 98:5648-5652
25. NIST Chemistry WebBook, NIST Standard Reference Database Number 69, (http://webbook.nist.gov/), Linstrom P, Mallard W, National Institute of Standards and Technology: Gaithersburg MD, 20899, 2003
26. Stewart JJP, http://www.openmopac.net/files.html
27. Cambridge Structural Database, Version 5.28 (2007) Cambridge Crystallographic Data Centre, Cambridge, UK
28. Flesch GD, Svec HJ (1975) Inorg Chem 14:1817-1822
29. McCarley RE, Roddy JW (1964) Inorg Chem 3:60-63
30. Stewart JJP (2002) LinMOPAC2.0. FQS Poland, Krakow
31. Stewart JJP (2007) J Mol Model 13:1173-1213
32. Clark T, Alex A, Beck B, Chandrasekhar J, Gedeck P, Horn AHC, Hutter M, Martin B, Rauhut G, Sauer W, Schindler T, Steinke T (2005) Computer-Chemie-Centrum. Universität Erlangen-Nürnberg, Erlangen
33. Stewart JJP, (2007) MOPAC2007, Stewart Computational Chemistry, Colorado Springs, CO, USA. http://OpenMOPAC.net