TABLE VI: Kinetic ( 〈 T 〉 ), potential ( 〈 V 〉 ), total ( E ) energies and N for several molecules. LDA and BLYP results are given in a.u. PW=Present Work. See text for details. System 〈 T 〉 −〈 V 〉 −〈 E 〉 N LDA BLYP LDA BLYP LDA BLYP LDA BLYP Mg 2 0.50225 0.50973 2.12547 2.13172 1.62322 1.62199 3.99999 3.99999 MgH 2 1.32435 1.38562 3.25978 3.35466 1.93543 1.96904 3.99999 3.99999 AlH 1.21615 1.25090 3.71761 3.77090 2.50147 2.52000 3.99999 3.99999 SiH 1.92640 1.96967 6.25051 6.31591 4.32411 4.34625 4.99999 4.99999 AlH 2 1.78779 1.85225 4.84983 4.94506 3.06205 3.09281 4.99999 4.99999 Al 2 1.35409 1.37642 5.21624 5.24844 3.86215 3.87203 5.99999 5.99999 PH 2.93432 2.98889 9.90272 9.98165 6.96840 6.99276 5.99999 5.99999 SiH 2 2.49908 2.56394 7.42576 7.52084 4.92668 4.95690 5.99999 5.99999 SH 4.28212 4.34594 14.86480 14.96195 10.58268 10.61602 6.99999 6.99999 HSe 3.60975 3.66865 13.32892 13.41466 9.71917 9.74601 6.99999 6.99999 PH 2 3.50459 3.57825 11.07451 11.17919 7.56992 7.60094 6.99999 6.99999 SiH 3 3.12838 3.21874 8.58773 8.71139 5.45935 5.49265 6.99999 7.00000 HBr 4.79802 4.86591 18.47808 18.57517 13.68006 13.70926 7.99999 7.99999 MgS 4.03663 4.08783 14.90871 14.97037 10.87208 10.88254 8.00000 8.00000 NaBr 4.40312 4.45514 17.78349 17.85351 13.38037 13.39837 7.99999 7.99999 KCl 5.80442 5.86514 20.91611 21.00807 15.11169 15.14294 8.00001 8.00001 KBr 4.42002 4.47018 17.76799 17.83592 13.34797 13.36573 7.99999 7.99998 H 2 Se 4.18273 4.26124 14.51438 14.62158 10.33165 10.36034 7.99999 7.99999 HI 3.65476 3.71595 15.57023 15.64787 11.91547 11.93191 7.99999 7.99999 SiH 4 3.65832 3.76989 9.82333 9.97905 6.16500 6.20916 7.99999 8.00000 AlS 4.47030 4.52785 16.50709 16.57417 12.03680 12.04632 8.99999 8.99999 MgCl 5.96014 6.03442 21.70428 21.80874 15.74414 15.77432 8.99998 8.99999 P 2 4.80329 4.86060 17.71797 17.77801 12.91468 12.91741 9.99999 10.00000 SiS 5.17566 5.23729 19.09644 19.16753 13.92078 13.93024 9.99999 9.99999 AlCl 6.33824 6.41277 23.24566 23.34650 16.90741 16.93374 9.99999 9.99999 PS 6.19564 6.27081 22.68040 22.77003 16.48476 16.49922 11.00000 11.00000 S 2 7.58306 7.68138 27.62272 27.77409 20.03966 20.09271 12.00000 12.00000 Se 2 6.21878 6.30169 24.55124 24.67301 18.33246 18.37132 11.99999 11.99999 PCl 8.05109 8.15428 29.34580 29.48093 21.29471 21.32664 12.00000 12.00000 BrCl 9.90905 10.03194 37.85211 38.01782 27.94306 27.98588 14.00000 14.00000 SiH 3 Cl 8.82191 8.97475 29.32193 29.52706 20.50002 20.55231 14.00000 14.00000 SiCl 2 12.71813 12.87162 46.37456 46.57075 33.65644 33.69913 17.99999 17.99999 S 3 11.45897 11.59948 41.56900 41.72809 30.11003 30.12861 17.99999 17.99999 ClS 2 13.29292 13.45889 48.23575 48.43954 34.94284 34.98065 19.00000 19.00000 P 4 10.04128 10.15505 35.88401 35.95566 25.84274 25.80061 19.99999 19.99999 AlCl 3 17.72370 17.94164 64.51025 64.79488 46.78655 46.85324 23.99999 23.99999 S 2 Cl 2 19.02565 19.26416 68.83640 69.12631 49.81075 49.86216 25.99999 25.99999 PCl 3 19.50036 19.74348 70.61349 70.91249 51.11314 51.16902 26.00000 26.00000 SiHCl 3 19.09265 19.34355 68.26422 68.57817 49.17157 49.23462 25.99999 25.99999 SiCl 4 24.19691 24.50296 87.70251 88.07579 63.50560 63.57282 32.00000 32.00000 PCl 5 30.92116 31.33096 111.74539 112.22809 80.82423 80.89713 40.00000 40.00000 13