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One exception being the work of ref 13 where the system was studied with a variety density functionals, as well as multireference methods employing a range of complete active spaces.
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24
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84869638980
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In the present context, the "certain bond-breaking situations" referred to are those in which one of the fragments of the reference state is a closed-shell species.
-
In the present context, the "certain bond-breaking situations" referred to are those in which one of the fragments of the reference state is a closed-shell species.
-
-
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25
-
-
84869657463
-
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OO = 1.206 ̊.
-
OO = 1.206 ̊.
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26
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0006244148
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36
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70350168859
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Double zeta basis sets seem to be insufficient for this system, see ref 17.
-
Double zeta basis sets seem to be insufficient for this system, see ref 17.
-
-
-
-
37
-
-
84869644519
-
-
OO = 1.213 ̊
-
OO = 1.213 ̊
-
-
-
-
39
-
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8344254470
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Szalay, P. G.; Vázquez, J.; Simmons, C.; Stanton, J. F. J. Chem. Phys. 2004, 121, 7624-7631.
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44
-
-
84869657460
-
-
OO = 1.197 ̊.
-
OO = 1.197 ̊.
-
-
-
-
45
-
-
84869652524
-
-
CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program, package by Stanton, J. F.; Gauss, J.; Harding, M. E.; Szalay, P. G. with contributions from. Auer, A. A.; Bartlett, R. J.; Benedikt, U.; Berger, C.; Bernholdt, D. E.; Bomble, Y. J.; Christiansen, O.; Heckert, M.; Heun, O.; Huber, C.; Jagau, T.-C.; Jonsson, D.; Jusélius, J.; Klein, K.; Lauderdale, W. J.; Matthews, D. A.; Metzroth, T.; O'Neill, D. P.; Price, D. R.; Prochnow, E.; Ruud, K.; Schiffmann, F.; Stopkowicz, S.; Vázquez, J.; Wang, F.; Watts, J. D. and the integral packages MOLECULE (Almlöf, J.; Taylor, P. R.), PROPS (Taylor, P. R.), ABACUS (Helgaker, T.; Jensen, H. J. Aa.; Jørgensen, P.; Olsen, J.), and ECP routines by Mitin, A. V.; van Wüllen, C. For the current version
-
CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program, package by Stanton, J. F.; Gauss, J.; Harding, M. E.; Szalay, P. G. with contributions from. Auer, A. A.; Bartlett, R. J.; Benedikt, U.; Berger, C.; Bernholdt, D. E.; Bomble, Y. J.; Christiansen, O.; Heckert, M.; Heun, O.; Huber, C.; Jagau, T.-C.; Jonsson, D.; Jusélius, J.; Klein, K.; Lauderdale, W. J.; Matthews, D. A.; Metzroth, T.; O'Neill, D. P.; Price, D. R.; Prochnow, E.; Ruud, K.; Schiffmann, F.; Stopkowicz, S.; Vázquez, J.; Wang, F.; Watts, J. D. and the integral packages MOLECULE (Almlöf, J.; Taylor, P. R.), PROPS (Taylor, P. R.), ABACUS (Helgaker, T.; Jensen, H. J. Aa.; Jørgensen, P.; Olsen, J.), and ECP routines by Mitin, A. V.; van Wüllen, C. For the current version,
-
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-
-
46
-
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84869652298
-
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see http:// www.cfour.de.
-
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47
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84869657459
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MRCC, a string-based quantum, chemical program suite written by M, Kállay.
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MRCC, a string-based quantum, chemical program suite written by M, Kállay.
-
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48
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0035880942
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as well as
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Kállay, M.1
Surján, P.R.2
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49
-
-
84869662027
-
-
-1 to simplify comparison to experimental values.
-
-1.
-
-1.
-
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-
50
-
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0001452635
-
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Campuzano-Jost, P.; Croce, A. E.; Hippler, H.; Siefke, M.; Troe, J. J. Chem. Phys. 1995, 102, 5317-5326.
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51
-
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84869644517
-
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-1 (M. E. Varner and J. F. Stanton, unpublished work), are in good agreement.
-
-1 (M. E. Varner and J. F. Stanton, unpublished work), are in good agreement.
-
-
-
-
52
-
-
84869657462
-
-
-1
-
-1
-
-
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53
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54
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84869652621
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55
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0003524524
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Rao, K. N., Matthews, C. W., Eds.; Academic Press: New York
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57
-
-
84869652496
-
-
2 fundamental was used.
-
2 fundamental was used.
-
-
-
-
58
-
-
84869657435
-
-
3 complex is less than, the asymptotic dissociation energy due to a slight van der Waals interaction, but by 10 ̊ the energy has converged to the dissociation limit.
-
3 complex is less than, the asymptotic dissociation energy due to a slight van der Waals interaction, but by 10 ̊ the energy has converged to the dissociation limit.
-
-
-
-
61
-
-
84869652279
-
-
3
-
3
-
-
-
-
62
-
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70350155348
-
-
See ref 3 for the full energy balance equation.
-
See ref 3 for the full energy balance equation.
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63
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0041399003
-
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Baggott, J., Ashfold, M., Eds.; Royal Society of Chemistry: London
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