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. 2016 Oct 20;8(10):371. doi: 10.3390/polym8100371

Table A1.

Calculated electronic energies, zero-point(ZP)-corrected electronic energies, enthalpies and Gibbs free energies at 25 °C in the gas phase for HStLi and HSt2Li, their dimers, and intermediates and products of their reaction with styrene.

Structure designation System a State b Sym. c Electronic energy ZP-Corrected El. energy Enthalpy at 25 °C Free energy at 25 °C
Hartree Hartree Hartree Hartree
Styrene Cs −309.509791 −309.375108 −309.367380 −309.406880
1-a, 17-a (HStLi)2 Ci −635.361832 −635.066685 −635.047732 −635.112274
1-b (HStLi)2 C2 −635.362034 −635.066958 −635.048066 −635.111985
1-c (HStLi)2 C2 −635.357316 −635.062952 −635.043667 −635.108167
1-d (HStLi)2 C1 −635.357150 −635.062696 −635.043457 −635.108156
1-e (HStLi)2 C1 −635.340616 −635.045969 −635.026702 −635.093660
1-f (HStLi)2 C1 −635.340376 −635.045695 −635.026400 −635.094205
2-a, 18-d HStLi C1 −317.636426 −317.490146 −317.480837 −317.522499
2-b HStLi C1 −317.636468 −317.490098 −317.480959 −317.522120
2-c, 18-a HStLi C1 −317.639063 −317.492539 −317.483239 −317.524976
4-a St/HStLi(2-a) trans. st. C1 −627.164750 −626.881101 −626.864941 −626.924697
6-a ditto prec. com. C1 −627.177240 −626.894714 −626.877210 −626.939206
6-c, 10-a ditto prod. C1 −627.203797 −626.917733 −626.901515 −626.960375
4-b, St/HStLi(2-a) trans. st. C1 −627.165509 −626.882034 −626.866082 −626.924258
10-b ditto prod. C1 −627.203635 −626.917030 −626.901097 −626.959118
4-c St/HStLi(2-b) trans. st. C1 −627.163789 −626.880182 −626.864094 −626.923495
4-d St/HStLi(2-c) trans. st. C1 −627.171213 −626.888516 −626.872055 −626.931624
5-a ditto prec. com. C1 −627.182144 −626.899522 −626.882012 −626.943264
5-c, 10-c ditto prod. C1 −627.209000 −626.922552 −626.906625 −626.963788
4-e St/HStLi(2-c) trans. st. C1 −627.170339 −626.887312 −627.870970 −626.930497
10-d ditto prod. C1 −627.208225 −626.921535 −626.905769 −626.962507
9-a (HSt2Li)2 C1 −1,254.473434 −1,253.899128 −1,253.866430 −1,253.962071
9-b (HSt2Li)2 C2 −1,254.475478 −1,253.901031 −1,253.868215 −1,253.964187
9-c (HSt2Li)2 C1 −1,254.472061 −1,253.898082 −1,253.865322 −1,253.962687
9-d (HSt2Li)2 C2 −1,254.475433 −1,253.900563 −1,253.868171 −1,253.961955
9-e (HSt2Li)2 Ci −1,254.465490 −1,253.890015 −1,253.857141 −1,253.955849
9-f (HSt2Li)2 C2 −1,254.465572 −1,253.891320 −1,253.858378 −1,253.958174
10-e HSt2Li C1 −627.190521 −626.904064 −626.887908 −626.947895
10-f HSt2Li C1 −627.190042 −626.903752 −626.887554 −626.947817
10-g HSt2Li C1 −627.188224 −626.902301 −626.885951 −626.946715
10-h HSt2Li C1 −627.189002 −626.902981 −626.886712 −626.946723
11-a St/HSt2Li(10-c) trans. st. C1 −936.719842 −936.296363 −936.273546 −936.345734
12-a ditto init. com. C1 −936.733277 −936.310954 −936.286633 −936.363099
12-b ditto sub-trans. st. C1 −936.730098 −936.307908 −936.284255 −936.360239
12-c ditto prec. com. C1 −936.738992 −936.316726 −936.292352 −936.369237
12-e ditto prod. C1 −936.754519 −936.328104 −936.305247 −936.378605
11-b St/HSt2Li(10-c) trans. st. C1 −936.714658 −936.291484 −936.268399 −936.343249
11-c St/HSt2Li(10-d) trans. st. C1 −936.716195 −936.291972 −936.269438 −936.340815
11-d St/HSt2Li(10-d) trans. st. C1 −936.712791 −936.288519 −936.265940 −936.338335
11-e St/HSt2Li(10-e) trans. st. C1 −936.722598 −936.300214 −936.276740 −936.354197
11-f St/HSt2Li(10-e) trans. st. C1 −936.721523 −936.298977 −936.275484 −936.353934
11-g St/HSt2Li(10-f) trans. st. C1 −936.722896 −936.300627 −936.277131 −936.354853
13-a ditto prec. com. C1 −936.734032 −936.311594 −936.287128 −936.366417
13-c ditto prod. C1 −936.761364 −936.335489 −936.312428 −936.387432
11-h St/HSt2Li(10-f) trans. st. C1 −936.722064 −936.299676 −936.276150 −936.354137
11-i St/HSt2Li(10-g) trans. st. C1 −936.715325 −936.292112 −936.268776 −936.347402
11-j St/HSt2Li(10-g) trans. st. C1 −936.714844 −936.291764 −936.268515 −936.346813
11-k St/HSt2Li(10-h) trans. st. C1 −936.716557 −936.293320 −936.270052 −936.348016
11-m St/HSt2Li(10-h) trans. st. C1 −936.716907 −936.293762 −936.270585 −936.347825

a ‘ditto’ here means that not only the structure of HStmLi but also the arrangement of styrene vs. HStmLi are the same as those of the upper column; b trans. st.: transition state, prec. com.: precursor complex, prod.: product, init. com.: initial complex, sub-trans. st.: sub-transition state; c sym.: symmetry.