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26. Becke AD (1993) J Chem Phys 98:1372–1377
27. Becke AD (1993) J Chem Phys 98:5648–5652
28. Moller C, Plesset MS (1934) Phys Rev 46:618
29. Rozas I (2007) Phys Chem Chem Phys 9:2782–2790
30. Gromak VV (2005) J Mol Struc (Theochem) 726:213–224
31. Merrick JP, Moran D, Radom L (2007) J Phys Chem A 111:11683–11700
32. Cossi M (2004) Chem Phys Lett 384:179–184
33. Saracino GAA, Improta R, Barone V (2003) Chem Phys Lett 373:411–415
34. Alagona G, Ghio C (2006) J Phys Chem A 110:647–659
35. Boys SF, Bernardi F (1970) Mol Phys 19:553–566
36. 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 JA, Jr, Peralta JE,
Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Keith T, 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 O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2013) Gaussian 09, Revision E.0.1.
Gaussian, Inc., Wallingford CT
37. Frisch E, Dennington II RD, Keith TA, Millam L (2007) GaussView 4.1. Gaussian Inc.,
Pittsburgh
38. Chem3D, version 8.0.3 (2003) ChemOffice, Cambridge Software
39. Mammino L (2018) In: Wang YA, Thachuk M, Krems R, Maruani J (eds) Concepts, methods and applications of quantum systems in chemistry and physics, book series progress in
theoretical chemistry and physics, vol 31. Springer, pp 281–304
40. Bushelyev SN, Stepanov NF (1989) Elektronnaya Struktura y Biologhicheskaya Aktivnost
Molecul. Khimiya, Snanye, Moscow
41. Alagona G, Ghio C (2007) Theochem 811:240–223
N. Tshilande and L. Mammino
24. Masike K, Tugizimana F, Ndlovu N, Smit E, du Preez L, Dubery I, Madala E (2017) J
Chromatogr B1052:73–81
25. Lee C, Yang W, Parr RG (1998) Phys Rev B 37:785–789
26. Becke AD (1993) J Chem Phys 98:1372–1377
27. Becke AD (1993) J Chem Phys 98:5648–5652
28. Moller C, Plesset MS (1934) Phys Rev 46:618
29. Rozas I (2007) Phys Chem Chem Phys 9:2782–2790
30. Gromak VV (2005) J Mol Struc (Theochem) 726:213–224
31. Merrick JP, Moran D, Radom L (2007) J Phys Chem A 111:11683–11700
32. Cossi M (2004) Chem Phys Lett 384:179–184
33. Saracino GAA, Improta R, Barone V (2003) Chem Phys Lett 373:411–415
34. Alagona G, Ghio C (2006) J Phys Chem A 110:647–659
35. Boys SF, Bernardi F (1970) Mol Phys 19:553–566
36. 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 JA, Jr, Peralta JE,
Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Keith T, 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 O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2013) Gaussian 09, Revision E.0.1.
Gaussian, Inc., Wallingford CT
37. Frisch E, Dennington II RD, Keith TA, Millam L (2007) GaussView 4.1. Gaussian Inc.,
Pittsburgh
38. Chem3D, version 8.0.3 (2003) ChemOffice, Cambridge Software
39. Mammino L (2018) In: Wang YA, Thachuk M, Krems R, Maruani J (eds) Concepts, methods and applications of quantum systems in chemistry and physics, book series progress in
theoretical chemistry and physics, vol 31. Springer, pp 281–304
40. Bushelyev SN, Stepanov NF (1989) Elektronnaya Struktura y Biologhicheskaya Aktivnost
Molecul. Khimiya, Snanye, Moscow
41. Alagona G, Ghio C (2007) Theochem 811:240–223