References
- Notario , R , Roux , MV , Bors , DA and Liebman , JF . 2007 . Struct. Chem. , 18 : 395
- Bolton , K , Owen , NL and Sheridan , J . 1968 . Nature , 218 : 266
- Owen , NL and Sheppard , N . 1963 . Proc. Chem. Soc. London , 264
- Bolton , K , Lister , DG and Sheridan , J . 1974 . J. Chem. Soc. Faraday Trans. , 270 : 113
- Loncharich , RJ , Schwartz , TT and Houk , KN . 1987 . J. Am. Chem. Soc. , 109 : 14
- Fan , K and Boggs , JE . 1987 . J. Mol. Struct. , 157 : 31
- Fang , W-H . 2000 . Chem. Phys. Lett. , 325 : 683
- L.A. Curtiss, K. Raghavachari, G.W. Trucks and J.A. Pople, J. Chem. Phys. 94, 7221 (1991); L.A. Curtiss, K. Raghavachari and J.A. Pople, J. Chem. Phys. 98, 1293 (1993); L.A. Curtiss, M.P. McGrath, J.P. Blaudeau, N.E. Davis, R.C. Binning, Jr. and L. Radom, J. Chem. Phys. 103, 6104 (1995); L.A. Curtiss K. Raghavachari, P.C. Redfern, V. Rassolov and J.A. Pople, J. Chem. Phys. 109, 7764 (1998); L.A. Curtiss, P.C. Redfern, K. Raghavachari, V. Rassolov and J.A. Pople, J. Chem. Phys. 110, 4703 (1999).
- Montgomery , JA Jr , Frisch , MJ , Ochterski , JW and Petersson , GA . 1999 . J. Chem. Phys. , 110 : 2822
- Curtiss , LA , Redfern , PC and Raghavachari , K . 2007 . J. Chem. Phys. , 126 : 084108 L.A. Curtiss, P.C. Redfern and K.J. Raghavachari, Chem. Phys. 127, 124105 (2007)
- Bak , KL , Jørgensen , P , Olsen , J , Helgaker , T and Klopper , W . 2000 . J. Chem. Phys. , 112 : 9229
- Ochterski , JW , Petersson , GA and Montgomery , JA Jr . 1996 . J. Chem. Phys. , 104 : 2598 G.A. Petersson, T.G. Tensfeldt and J.A. Montgomery, Jr, J. Chem. Phys. 94, 6091 (1991); M.J. Frisch, J. Chem. Phys. 109, 10570 (1998)
- Martin , JML and Oliveira , G de . 1999 . J. Chem. Phys. , 111 : 1843 S. Parthiban and J.M.L. Martin, J. Chem. Phys. 114, 6014 (2001)
- Tajta , A , Szalay , PG , Császár , AG , Kállay , M , Gauss , J , Valeev , EF , Flowers , BA , Vásquez , J and Stanton , JF . 2004 . J. Chem. Phys. , 121 : 11599
- Helgaker , T , Ruden , TA , Jørgensen , P , Olsen , J and Klopper , W . 2004 . J. Phys. Org. Chem. , 17 : 913
- Allen , WD , East , ALL and Császár , AG . 1993 . Structures and Conformations of Non-Rigid Molecules , Edited by: Laane , J , Dakkouri , M , van der Veken , B and Oberhammer , H . 343 Dordrecht : Kluwer Academic Press .
- (a) J. Martin, J. Phys. Chem. A 113, 11974 (2009); M. Balabin, J. Phys. Chem. A 113, 1012 (2009) (alkanes). (b) A.G. Császár, W.D. Allen and H.F. Schaefer III, J. Chem. Phys. 108, 9751 (1998) (systems include formic acid). (c) R.M. Balabin, Chem. Phys. Lett. 479, 195 (2009). (d) R.M. Balabin, J. Phys. Chem. A 114, 369 (2010). (e) R.M. Balabin, J. Chem. Phys. 131, 154307 (2009). (f) R.M. Balabin, Chem. Phys. 352, 267 (2008). (g) V. Kasalová, W.D. Allen, H.F. Schaefer III, E. Czinki and J. Császar, Comp. Chem. 28, 1373 (2007).
- Schmidt , MW , Baldridge , KK , Boatz , JA , Elbert , ST , Gordon , MS , Jensen , JH , Koseki , S , Matsunaga , N , Nguyen , KA , Su , S , Windus , TL , Dupuis , M and Montgomery , JA . 1993 . J. Comput. Chem. , 14 : 1347 M. Gordon and M.W. Schmidt, in Theory and Applications of Computational Chemistry: The First Forty Years, edited by C.E. Dykstra, G. Frenking, K.S. Kim and G.E. Scuseria (Elsevier, Amsterdam, 2005), pp. 1167–1189.
- Frisch , MJ , Trucks , GW , Schlegel , HB , Scuseria , GE , Robb , MA , Cheeseman , JR , Scalmani , G , Barone , V , Mennucci , B , Petersson , GA , Nakatsuji , H , Caricato , M , Li , X , Hratchian , HP , Izmaylov , AF , Bloino , J , Zheng , G , Sonnenberg , JL , Hada , M , Ehara , M , Toyota , K , Fukuda , R , Hasegawa , J , Ishida , M , Nakajima , T , Honda , Y , Kitao , O , Nakai , H , Vreven , T , Montgomery, Jr. , JA , Peralta , JE , Ogliaro , F , Bearpark , M , Heyd , JJ , Brothers , E , Kudin , KN , Staroverov , VN , Kobayashi , R , Normand , J , Raghavachari , K , Rendell , A , Burant , JC , Iyengar , SS , Tomasi , J , Cossi , M , Rega , N , Millam , JM , Klene , M , Knox , JE , Cross , JB , Bakken , V , Adamo , C , Jaramillo , J , Gomperts , R , Stratmann , RE , Yazyev , O , Austin , AJ , Cammi , R , Pomelli , C , Ochterski , JW , Martin , RL , Morokuma , K , Zakrzewski , VG , Voth , GA , Salvador , P , Dannenberg , JJ , Dapprich , S , Daniels , AD , Farkas , Ö , Foresman , JB , Ortiz , JV , Cioslowski , J and Fox , DJ . 2009 . Gaussian 09, Revision A.2 , Wallingford, CT : Gaussian, Inc. .
- Gnuplot software: http://www.gnuplot.info/
- Origin software: http://www.originlab.com/
- Malick , DK , Petersson , GA and Montgomery , JA Jr . 1998 . J. Chem. Phys. , 108 : 5704
- Dunning , TH and Chem. , J . 1989 . Phys. , 90 : 1007 these are supplied in GAMESS and GAUSSIAN
- Balabin , RM and Chem. , J . 2008 . Phys. , 129 : 164101 132, 231101 (2010)
- Asturiol , D , Duran , M and Salvador , P . 2008 . J. Chem. Phys. , 128 : 144108 J. Chem. Theory Comp. 5, 2574 (2009)
- Jensen , F . 2010 . J. Chem. Theory Comp. , 6 : 100
- Simon , S , Duran , M and Dannenberg , JJ . 1996 . J. Chem. Phys. , 105 : 11024
- Feller , D and Chem. , J . 1992 . Phys. , 96 : 6104 98, 7059 (1993)
- Helgaker , T , Klopper , W , Koch , H and Noga , J . 1997 . J. Chem. Phys. , 106 : 9639
- Schwartz , C . 1962 . Phys. Rev. , 126 : 1015 Meth. Comp. Phys. 2, 241 (1963)