Gas-phase reactivity of hexanuclear molybdenum [Mo6I14]2- and its photo-fragments towards O2 and CO2 by combined mass spectrometry (MSn) and quantum chemical simulations

Cartesian coordinate file of the following optimized structures for which the last column is the correspondance text to search in the text file: Compound E relative (eV) H (eV) G (eV) Coordinate correspondance in CO singlet -14.66970 -15.0601 -14.4494 ./CO/CO.run.202909.log CO2 singlet -22.73800 -23.1036 -22.3233 ./CO2/CO2.run.202353.log I doublet -0.25238 -0.2524 -0.2524 ./I/I-neutre.run.182258.log I 1- singlet -4.15321 -4.1532 -4.1532 ./Imoins/I-moins.run.182259.log I2 singlet -2.58580 -2.4681 -3.2742 ./I2.run.204526.logfile O2 triplet -9.79180 -10.2126 -9.6068 ./O2/O2-trip.run.201933.log Mo6I14 2- singlet -102.13850 -103.9915 -100.5816 ./I14-2moins/Mo6I14-2moins-solv-N2.run.164228.log Mo6I14 1- doublet -99.43590 -101.2367 -97.9345 ./I14-1moins/Mo6I14-1moins-solv-N2-opt.run.198236.log Mo6I13 2- doublet -98.39610 -100.1989 -96.9214 ./I13-2moins/Mo6I13-2moins-solv-N2.run.164233.log Mo6I13O2 2- doublet isomer 1 -109.88160 -111.6322 -108.2001 ./I13O2-2moins/Mo6I13O2-2moins-solv-N2.run.181874.log Mo6I13O2 2- doublet isomer 2 -109.78930 -108.1009 -111.5466 ./I13O2-2moins/Mo6I13O2-inner-2moins-solv-N2.run.181873.log Mo6I13O2 2- quartet isomer 1 -108.52129 -110.3275 -106.8480 ./I13O2-2moins/Mo6I13O2-2moins-quar-solv-N2.run.207451.log Mo6I13 1- singlet -97.25050 -98.9955 -95.7713 ./I13-1moins/Mo6I13-1moins-solv-N2.run.164230.log Mo6I13O2 1- triplet isomer 1 -107.53870 -109.2347 -105.9080 ./I13O2-1moins/Mo6I13O2-1moins-trip-solv-N2-opt.run.201988.log Mo6I13O2 1- singlet isomer 1 -107.43490 -109.1257 -105.7426 ./I13O2-1moins/Mo6I13O2-1moins-sing-solv-N2-opt.run.202403.log Mo6I12 1- doublet isomer 1 -94.01930 -95.7032 -92.6210 ./I12-1moins/Mo6I12-trans-1moins-doub-solv-N2-opt.run.197970.log Mo6I12 1- doublet isomer 2 -93.72860 -95.4140 -92.3310 ./I12-1moins/Mo6I12-adja-1moins-doub-solv-N2-opt.run.197964.log Mo6I12 1- doublet isomer 3 -93.54140 -95.1901 -92.1956 ./I12-1moins/Mo6I12-innertrans-1moins-doub-solv-N2-opt.run.197967.log Mo6I12 1- doublet isomer 4 -93.31866 -94.9850 -91.9466 ./I12-1moins/Mo6I12-inneradj-1moins-doub-solv-N2-opt.run.198222.logfile Mo6I12 1- quartet isomer 1 -92.31660 -94.0771 -90.9254 ./I12-1moins/Mo6I12-adja-1moins-quar-solv-N2-opt.run.198221.log Mo6I12 1- quartet isomer 2 -92.27530 -94.0633 -90.9117 ./I12-1moins/Mo6I12-innertrans-1moins-quar-solv-N2-opt.run.202381.log Mo6I12 1- quartet isomer 3 -92.21950 -93.9693 -90.8271 ./I12-1moins/Mo6I12-trans-1moins-quar-solv-N2-opt.run.198223.log Mo6I12 1- quartet isomer 4 -91.95880 -93.7481 -90.5962 ./I12-1moins/Mo6I12-inneradj-1moins-quar-solv-N2-opt.run.202380.log Mo6I12O2 1- doublet isomer 1 -105.18050 -106.8124 -103.5707 ./I12O2-1moins/Mo6I12O2-trans-1moins-doub-solv-N2-opt.run.200605.log Mo6I12O2 1- quartet isomer 1 -103.99540 -105.7138 -102.3924 ./Mo6I12O2-trans-1moins-quar-solv-N2-opt.run.204396.log Mo6I11 1- singlet isomer 1 -90.73920 -92.3976 -89.4200 ./I11-1moins/Mo6I11-inner-1moins-sing-solv-N2-opt.run.198247.log Mo6I11 1- triplet isomer 1 -90.36780 -91.9928 -89.0511 ./I11-1moins/Mo6I11-api-1moins-trip-solv-N2-opt.run.198991.log Mo6I11 1- singlet isomer 2 -90.25090 -91.8953 -88.9347 ./I11-1moins/Mo6I11-api-1moins-sing-solv-N2-opt.run.198246.log Mo6I11 1- triplet isomer 2 -89.97710 -91.5505 -88.7127 ./I11-1moins/Mo6I11-inner-1moins-trip-solv-N2-opt.run.198897.log Mo6I11O2 1- singlet isomer 1, O-O clivage -105.77950 -107.3614 -104.2402 ./I11O2-1moins/Mo6I11O2-1moins-sing-inner-vac-inner-solv-N2-opt.run.201361.log Mo6I11O2 1- singlet isomer 2, O-O clivage -105.77940 -107.3613 -104.2401 ./I11O2-1moins/Mo6I11O2-1moins-sing-inner-trans-solv-N2-opt.run.201231.log Mo6I11O2 1- singlet isomer 3, O-O clivage -105.77900 -107.3612 -104.2398 ./I11O2-1moins/Mo6I11O2-1moins-singl-inner-vactriangle-solv-N2-opt.run.199232.log Mo6I11O2 1- triplet isomer 1, O-O clivage -105.34700 -106.9341 -103.8142 ./I11O2-1moins/Mo6I11O2-1moins-trip-inner-vactriangle-solv-N2-opt.run.199229.log Mo6I11O2 1- triplet isomer 2 -102.18200 -103.7216 -100.6795 ./I11O2-1moins/Mo6I11O2-1moins-trip-inner-trans-solv-N2-opt.run.199231.log Mo6I11O2 1- triplet isomer 3 -102.18196 -103.7216 -100.6795 ./I11O2-1moins/Mo6I11O2-1moins-trip-inner-vac-inner-solv-N2-opt.run.199863.log Mo6I11O2 1- triplet isomerb 4 -102.18160 -103.7213 -100.6792 ./Mo6I12O2-mI15-1moins-trip-solv-N2-opt.run.204133.log Mo6I11O2 1- singlet isomerb 4 -101.77330 -103.3468 -100.2500 ./Mo6I12O2-mI8-1moins-sing-solv-N2-opt.run.202215.log Mo6I11O2 1- singlet isomerb 5 -101.74730 -103.3147 -100.2237 ./Mo6I12O2-mI11-1moins-sing-solv-N2-opt.run.202218.log Mo6I11O2 1- singlet isomerb 6 -101.74710 -103.3145 -100.2235 ./Mo6I12O2-mI13-1moins-sing-solv-N2-opt.run.202352.log Mo6I11O2 1- singlet isomerb 7 -101.74660 -103.3143 -100.2230 ./Mo6I12O2-mI9-1moins-sing-solv-N2-opt.run.202216.log Mo6I11O2 1- singlet isomerb 8 -101.74640 -103.3141 -100.2228 ./Mo6I12O2-mI10-1moins-sing-solv-N2-opt.run.202940.log Mo6I11O2 1- singlet isomerb 9 -101.72270 -103.3104 -100.1938 ./Mo6I12O2-mI7-1moins-sing-solv-N2-opt.run.202221.log Mo6I11O2 1- triplet isomerb 5 -101.67580 -103.2512 -100.1483 ./Mo6I12O2-mI8-1moins-trip-solv-N2-opt.run.202974.log Mo6I11O2 1- triplet isomerb 6 -101.67400 -103.2513 -100.1465 ./Mo6I12O2-mI9-1moins-trip-solv-N2-opt.run.202975.log Mo6I11O2 1- triplet isomerb 7 -101.67390 -103.2512 -100.1464 ./Mo6I12O2-mI10-1moins-trip-solv-N2-opt.run.202585.log Mo6I11O2 1- triplet isomerb 8 -101.66530 -103.2479 -100.1381 ./Mo6I12O2-mI7-1moins-trip-solv-N2-opt.run.202973.log Mo6I11O2 1- singlet isomerb 10 -101.55620 -103.1181 -100.0515 ./Mo6I12O2-mI12-1moins-sing-solv-N2-opt.run.202219.log Mo6I11O2 1- singlet isomerb 11 -101.55590 -103.1182 -100.0513 ./Mo6I12O2-mI15-1moins-sing-solv-N2-opt.run.202597.log Mo6I11O2 1- triplet isomerb 9 -101.47339 -103.0291 -99.9961 ./Mo6I12O2-mI12-1moins-trip-solv-N2-opt.run.205092.log Mo6I11O2 1- triplet isomerb 10 -101.31800 -102.9033 -99.8175 ./Mo6I12O2-mI13-1moins-trip-solv-N2-opt.run.204132.log Mo6I11O2 1- triplet isomerb 11 -101.31310 -102.9097 -99.8127 ./Mo6I12O2-mI11-1moins-trip-solv-N2-opt.run.203371.log Mo6I10 1- doublet isomer 1 -87.29510 -88.9001 -86.0577 ./I10-1moins/Mo6I10-1moins-doub-7-solv-N2-opt.run.199970.log Mo6I10 1- doublet isomer 2 -87.17070 -88.7589 -85.9329 ./I10-1moins/Mo6I10-1moins-doub-8-solv-N2-opt.run.199971.log Mo6I10 1- doublet isomer 3 -86.90720 -88.5803 -85.6712 ./I10-1moins/Mo6I10-1moins-doub-12-solv-N2-opt.run.199973.log Mo6I10 1- doublet isomer 4 -86.87820 -88.5356 -85.6421 ./I10-1moins/Mo6I10-1moins-doub-13-solv-N2-opt.run.199972.log Mo6I10 1- doublet isomer 5 -86.79280 -88.3980 -85.5594 ./I10-1moins/Mo6I10-1moins-doub-full-inner-api-syn-solv-N2-opt.run.201807.log Mo6I10 1- doublet isomer 6 -86.72890 -88.3363 -85.5193 ./I10-1moins/Mo6I10-1moins-doub-11-solv-N2-opt.run.200653.log Mo6I10 1- quartet isomer 1 -86.6613 -88.2122 -85.4248 ./Mo6I10-1moins-quar-full-inner-api-syn-solv-N2-opt.run.214902.log Mo6I10 1- quartet isomer 2 -86.6516 -88.2146 -85.4160 ./Mo6I10-1moins-quar-full-inner-api-trans-solv-N2-opt.run.214903.log Mo6I10 1- doublet isomer 7 -86.61730 -88.2066 -85.3834 ./I10-1moins/Mo6I10-1moins-doub-full-inner-api-trans-solv-N2-opt.run.201808.log Mo6I10 1- quartet isomer 3 -86.4993 -88.1181 -85.2941 ./Mo6I10-1moins-quar-7-solv-N2-opt.run.214899.log Mo6I10 1- quartet isomer 4 -86.0601 -87.6238 -84.8521 ./Mo6I10-1moins-quar-8-solv-N2-opt.run.214901.log Mo6I10 1- quartet isomer 5 -85.9739 -87.4398 -84.8433 ./Mo6I10-1moins-quar-12-solv-N2-opt.run.214897.log Mo6I10 1- quartet isomer 6 -85.9317 -87.5628 -84.7242 ./Mo6I10-1moins-quar-13-solv-N2-opt.run.214898.log Mo6I10 1- quartet isomer 7 -85.7164 -87.3137 -84.5369 ./Mo6I10-1moins-quar-11-solv-N2-opt.run.214896.log Mo6I10O2 1- doublet isomerb 1, O-O clivage -102.88560 -104.4308 -101.4315 ./I11O2-1moins/Mo6I11O2-mI12-1moins-doub-solv-N2-opt.run.202229.log Mo6I10O2 1- doublet isomerb 2, O-O clivage -102.80930 -104.3170 -101.3543 ./I11O2-1moins/Mo6I11O2-mI7-1moins-doub-solv-N2-opt.run.202385.log Mo6I10O2 1- doublet isomerb 3, O-O clivage -102.77990 -104.2741 -101.3269 ./I11O2-1moins/Mo6I11O2-mI8-1moins-doub-solv-N2-opt.run.202384.log Mo6I10O2 1- doublet isomerb 4, O-O clivage -102.72365 -104.2151 -101.2940 ./I11O2-1moins/Mo6I11O2-mI14-1moins-doub-solv-N2-opt.run.204137.log Mo6I10O2 1- quartet isomerb 1, O-O clivage -102.34470 -103.8526 -100.9175 ./Mo6I11O2-mI14-1moins-quar-solv-N2-opt.run.204358.log Mo6I10O2 1- doublet isomerb 5, O-O clivage -102.32683 -103.8626 -100.8723 ./I11O2-1moins/Mo6I11O2-mI11-1moins-doub-solv-N2-opt.run.202228.log Mo6I10O2 1- quartet isomerb 2, O-O clivage -102.31810 -103.8181 -100.8903 ./Mo6I11O2-mI12-1moins-quar-solv-N2-opt.run.204360.log Mo6I10O2 1- quartet isomerb 3, O-O clivage -102.07340 -103.599 -100.6213 ./Mo6I11O2-mI7-1moins-quar-solv-N2-opt.run.205079.log Mo6I10O2 1- doublet isomerb 6, O-O clivage -102.01770 -103.5980 -100.5643 ./I11O2-1moins/Mo6I11O2-mI13-1moins-doub-solv-N2-opt.run.202364.log Mo6I10O2 1- quartet isomerb 4, O-O clivage -101.92940 -103.4456 -100.4799 ./Mo6I11O2-mI8-1moins-quar-solv-N2-opt.run.205081.log Mo6I10O2 1- doublet isomerb 7, O-O clivage -101.78959 -100.3828 -103.2441 ./I11O2-1moins/Mo6I11O2-mI17-1moins-doub-solv-N2-opt.run.204136.log Mo6I10O2 1- quartet isomerb 5, O-O clivage -101.68690 -103.2026 -100.2625 ./Mo6I11O2-mI13-1moins-quar-solv-N2-opt.run.204361.log Mo6I10O2 1- quartet isomerb 6, O-O clivage -101.57210 -103.1935 -100.1269 ./Mo6I11O2-mI11-1moins-quar-solv-N2-opt.run.204357.log Mo6I10O2