Theor Chem Acc (2015) 134:116
1 3
20. 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, Peralta JE Jr, 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 Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009)
Gaussian09 Revision A.02. Gaussian Inc., Wallingford, CT
21. Schaftenaar G, Noordik JH (2000) J Comput Aided Mol Design
14:123
22. Schafer A, Horn H, Ahlrichs R (1992) J Chem Phys 97:2571
23. Schafer A, Huber C, Ahlrichs R (1994) J Chem Phys 100:5829
24. Wachters AJH (1970) J Chem Phys 52:1033
25. Bauschlicher CW, Langhoff SR, Barnes LA (1989) J Chem Phys
91:2399
26. Krishnan R, Binkley J, Seeger R, Pople J (1980) J Chem Phys
72:650
27. Clark T, Chandrasekhar J, Spitznagel GW, Schleyer P (1983) J
Comput Chem 4:294
28. Bühl M, Parrinello M (2001) Chem Eur J 7:4487
29. Chrappová J, Schwendt P, Sivák M, Repiský M, Malkin VG,
Marek J (2009) Dalton Trans 3:465
30. Orešková G, Chrappová J, Puškelová J, Šimunek J, Schwendt
P, Noga J, Gyepes R (2015) Struct Chem. doi: 10.1007/
s11224-015-0593-9
31. Becke AD (1988) Phys Rev A 38:3098
32. Perdew JP (1986) Phys Rev B 33:8822
33. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785
34. Becke AD (1993) J Chem Phys 98:5648
35. Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) J
Phys Chem 98:11623
36. Becke AD (1993) J Chem Phys 98:1372
37. Zhao Y, Truhlar DG (2006) J Chem Phys 125:194101
38. Zhao Y, Truhlar DG (2008) Theor Chem Acc 120:215
39. Zhao Y, Truhlar DG (2006) J Phys Chem A 110:13126
40. Zhao Y, Truhlar DG (2008) Acc Chem Res 41:157
41. Jamróz MH (2013) Spectrochim Acta A 114:220
42. Pascual-Ahuir JL, Silla E, Tun̂ ón I (1994) J Comput Chem
15:1127
43. Tomasi J, Mennucci B, Cancés E (1999) J Mol Struct 464:211
44. Runge E, Gross EKU (1984) Phys Rev Lett 52:997
45. Casida ME (1995) In: Chong DP (ed) Time-dependent densityfunctional response theory for molecules. World Scientifi c,
Singapore
46. Vydrov OA, Scuseria GE (2006) J Chem Phys 125:234109
47. Vydrov OA, Heyd J, Krukau A, Scuseria GE (2006) J Chem
Phys 125:074106
48. Chai JD, Head-Gordon M (2008) Phys Chem Chem Phys
10:6615
49. Yanai T, Tew D, Handy N (2004) Chem Phys Lett 393:5157
50. O’Boyle NM, Tenderholt AL, Langner KM (2008) J Comp
Chem 29:839
51. Ditchfi eld R (1972) J Chem Phys 56:5688
52. Wolinski K, Hinton JF, Pulay P (1990) J Am Chem Soc 112:8251
53. Perdew JP (1991) Phys B 172:1
54. Perdew JP, Wang Y (1992) Phys Rev B 45:13244
55. Kutzelnigg W, Fleischer U, Schindler M (1991) In: Diehl P,
Fluck E, Günther H, Kosfeld R, Seelig J (eds) NMR basic principles and progress. Springer, Berlin/Heidelberg
56. Scott AP, Radom L (1996) J Phys Chem 100:16502
57. Neugebauer J, Reiher M, Kind C, Hess BA (2002) J Comput
Chem 23:895
58. Neugebauer J, Hess BA (2003) J Chem Phys 118:7215
59. Le Guennic B, Maury O, Jacquemin D (2012) Phys Chem Chem
Phys 14:157
60. Cammi R, Corni S, Menuci B, Tomasi J (2005) J Chem Phys
122:104513
61. Caricato M, Menuci B, Tomasi J, Ingrosso F, Cammi R, Corni S,
Scalmani G (2006) J Chem Phys 124:124520
62. Improta R, Barone V, Scalmani G, Frisch MJ (2006) J Chem
Phys 125:054103
63. Improta R, Scalmani G, Frisch MJ, Barone V (2007) J Chem
Phys 127:074504
64. Surján PR (1980) Theor Chim Acta 55:103
132
Reprinted from the journal
1 3
20. 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, Peralta JE Jr, 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 Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009)
Gaussian09 Revision A.02. Gaussian Inc., Wallingford, CT
21. Schaftenaar G, Noordik JH (2000) J Comput Aided Mol Design
14:123
22. Schafer A, Horn H, Ahlrichs R (1992) J Chem Phys 97:2571
23. Schafer A, Huber C, Ahlrichs R (1994) J Chem Phys 100:5829
24. Wachters AJH (1970) J Chem Phys 52:1033
25. Bauschlicher CW, Langhoff SR, Barnes LA (1989) J Chem Phys
91:2399
26. Krishnan R, Binkley J, Seeger R, Pople J (1980) J Chem Phys
72:650
27. Clark T, Chandrasekhar J, Spitznagel GW, Schleyer P (1983) J
Comput Chem 4:294
28. Bühl M, Parrinello M (2001) Chem Eur J 7:4487
29. Chrappová J, Schwendt P, Sivák M, Repiský M, Malkin VG,
Marek J (2009) Dalton Trans 3:465
30. Orešková G, Chrappová J, Puškelová J, Šimunek J, Schwendt
P, Noga J, Gyepes R (2015) Struct Chem. doi: 10.1007/
s11224-015-0593-9
31. Becke AD (1988) Phys Rev A 38:3098
32. Perdew JP (1986) Phys Rev B 33:8822
33. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785
34. Becke AD (1993) J Chem Phys 98:5648
35. Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) J
Phys Chem 98:11623
36. Becke AD (1993) J Chem Phys 98:1372
37. Zhao Y, Truhlar DG (2006) J Chem Phys 125:194101
38. Zhao Y, Truhlar DG (2008) Theor Chem Acc 120:215
39. Zhao Y, Truhlar DG (2006) J Phys Chem A 110:13126
40. Zhao Y, Truhlar DG (2008) Acc Chem Res 41:157
41. Jamróz MH (2013) Spectrochim Acta A 114:220
42. Pascual-Ahuir JL, Silla E, Tun̂ ón I (1994) J Comput Chem
15:1127
43. Tomasi J, Mennucci B, Cancés E (1999) J Mol Struct 464:211
44. Runge E, Gross EKU (1984) Phys Rev Lett 52:997
45. Casida ME (1995) In: Chong DP (ed) Time-dependent densityfunctional response theory for molecules. World Scientifi c,
Singapore
46. Vydrov OA, Scuseria GE (2006) J Chem Phys 125:234109
47. Vydrov OA, Heyd J, Krukau A, Scuseria GE (2006) J Chem
Phys 125:074106
48. Chai JD, Head-Gordon M (2008) Phys Chem Chem Phys
10:6615
49. Yanai T, Tew D, Handy N (2004) Chem Phys Lett 393:5157
50. O’Boyle NM, Tenderholt AL, Langner KM (2008) J Comp
Chem 29:839
51. Ditchfi eld R (1972) J Chem Phys 56:5688
52. Wolinski K, Hinton JF, Pulay P (1990) J Am Chem Soc 112:8251
53. Perdew JP (1991) Phys B 172:1
54. Perdew JP, Wang Y (1992) Phys Rev B 45:13244
55. Kutzelnigg W, Fleischer U, Schindler M (1991) In: Diehl P,
Fluck E, Günther H, Kosfeld R, Seelig J (eds) NMR basic principles and progress. Springer, Berlin/Heidelberg
56. Scott AP, Radom L (1996) J Phys Chem 100:16502
57. Neugebauer J, Reiher M, Kind C, Hess BA (2002) J Comput
Chem 23:895
58. Neugebauer J, Hess BA (2003) J Chem Phys 118:7215
59. Le Guennic B, Maury O, Jacquemin D (2012) Phys Chem Chem
Phys 14:157
60. Cammi R, Corni S, Menuci B, Tomasi J (2005) J Chem Phys
122:104513
61. Caricato M, Menuci B, Tomasi J, Ingrosso F, Cammi R, Corni S,
Scalmani G (2006) J Chem Phys 124:124520
62. Improta R, Barone V, Scalmani G, Frisch MJ (2006) J Chem
Phys 125:054103
63. Improta R, Scalmani G, Frisch MJ, Barone V (2007) J Chem
Phys 127:074504
64. Surján PR (1980) Theor Chim Acta 55:103
132
Reprinted from the journal