adding Juliens derivation
This commit is contained in:
parent
3646fe3981
commit
2613d6cf6f
@ -1,20 +1,20 @@
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He -0.290245141573644E+01 -0.199983221740058E+01 -0.0017603275 0.0000000000 -0.0016075754 0.0000000000 -0.0014055012 -0.0000000000
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He -2.90245142 -1.99983222 -0.0017603275 0.0000000000 -0.0016075754 0.0000000000 -0.0014055012 -0.0000000000
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Ne -0.128843290902963E+03 -0.128054014054796E+03 -0.0261070567 -0.0220193274 -0.0260516773 -0.0220235917 -0.0240706220 -0.0202224351
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Ne -128.84330945 -128.05402007 -0.0261070567 -0.0220193274 -0.0260516773 -0.0220235917 -0.0240706220 -0.0202224351
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H2 -0.117386957876343E+01 -0.570078270019493E+00 -0.0008404882 0.0000000000 -0.0007400917 0.0000000000 -0.0006001446 -0.0000000000
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H2 -1.17386958 -0.57007827 -0.0008404882 0.0000000000 -0.0007400917 0.0000000000 -0.0006001446 -0.0000000000
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Li2 -0.149743018613322E+02 -0.147818490104176E+02 -0.0215742208 -0.0209010879 -0.0221606680 -0.0216091568 -0.0203442855 -0.0199619630
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Li2 -14.97430429 -14.78185087 -0.0215742208 -0.0209010879 -0.0221606680 -0.0216091568 -0.0203442855 -0.0199619630
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LiH -0.805945428660543E+01 -0.776485774980460E+01 -0.0113134152 -0.0103788654 -0.0115187648 -0.0106880387 -0.0105934203 -0.0098603458
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LiH -8.05945775 -7.76485797 -0.0113134152 -0.0103788654 -0.0115187648 -0.0106880387 -0.0105934203 -0.0098603458
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FH -0.100374887972044E+03 -0.997805628477386E+02 -0.0204666586 -0.0173942554 -0.0194707995 -0.0165535236 -0.0177857810 -0.0149840894
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FH -100.37517570 -99.78068863 -0.0204666586 -0.0173942554 -0.0194707995 -0.0165535236 -0.0177857810 -0.0149840894
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Ar -0.527076182276265E+03 -0.526498964616051E+03 -0.0207192619 -0.0169643057 -0.0183515298 -0.0149746683 -0.0162404309 -0.0127659157
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Ar -527.07636391 -526.49899259 -0.0207192619 -0.0169643057 -0.0183515298 -0.0149746683 -0.0162404309 -0.0127659157
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H2O -0.763611943070829E+02 -0.758946831399366E+02 -0.0155045073 -0.0131669061 -0.0142213756 -0.0120405378 -0.0128680801 -0.0107393024
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H2O -76.36198025 -75.89510748 -0.0155045073 -0.0131669061 -0.0142213756 -0.0120405378 -0.0128680801 -0.0107393024
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LiF -0.107334584284445E+03 -0.106912534967956E+03 -0.0328019412 -0.0292927813 -0.0317277556 -0.0286593622 -0.0294381943 -0.0263258545
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LiF -107.33564597 -106.91278780 -0.0328019412 -0.0292927813 -0.0317277556 -0.0286593622 -0.0294381943 -0.0263258545
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HCl -0.460365471270705E+03 -0.459897318763960E+03 -0.0155923615 -0.0127700595 -0.0134632910 -0.0109924906 -0.0118392832 -0.0093513827
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HCl -460.36585273 -459.89745705 -0.0155923615 -0.0127700595 -0.0134632910 -0.0109924906 -0.0118392832 -0.0093513827
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BeO -0.898108430367950E+02 -0.894421419810073E+02 -0.0292728524 -0.0267894875 -0.0279828249 -0.0258784985 -0.0261302476 -0.0239527914
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BeO -89.81505535 -89.44312232 -0.0292728524 -0.0267894875 -0.0279828249 -0.0258784985 -0.0261302476 -0.0239527914
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CO -0.113152095777144E+03 -0.112582057523896E+03 -0.0199426322 -0.0175638582 -0.0179906334 -0.0158465064 -0.0162278926 -0.0139043195
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CO -113.15513908 -112.58368800 -0.0199426322 -0.0175638582 -0.0179906334 -0.0158465064 -0.0162278926 -0.0139043195
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N2 -0.109405000286918E+03 -0.108835288706530E+03 -0.0195421688 -0.0170019935 -0.0175420329 -0.0151856771 -0.0157417212 -0.0130696708
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N2 -109.40624700 -108.83631870 -0.0195421688 -0.0170019935 -0.0175420329 -0.0151856771 -0.0157417212 -0.0130696708
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CH4 -0.404508207923037E+02 -0.399215023220992E+02 -0.0075343133 -0.0065459847 -0.0065741251 -0.0056987231 -0.0059020315 -0.0050497617
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CH4 -40.45158976 -39.92233759 -0.0075343133 -0.0065459847 -0.0065741251 -0.0056987231 -0.0059020315 -0.0050497617
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BH3 -0.265454547909627E+02 -0.260565284191991E+02 -0.0040592834 -0.0031211129 -0.0034809782 -0.0026447965 -0.0029474611 -0.0021916575
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BH3 -26.54560749 -26.05655893 -0.0040592834 -0.0031211129 -0.0034809782 -0.0026447965 -0.0029474611 -0.0021916575
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NH3 -0.564938902023628E+02 -0.560929951167818E+02 -0.0109055176 -0.0092783797 -0.0096877376 -0.0082277662 -0.0087244825 -0.0072840544
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NH3 -56.49518123 -56.09370950 -0.0109055176 -0.0092783797 -0.0096877376 -0.0082277662 -0.0087244825 -0.0072840544
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BF -0.124537661846697E+03 -0.124128725341048E+03 -0.0232577573 -0.0217334545 -0.0219047964 -0.0205610585 -0.0201371235 -0.0188835422
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BF -124.54083220 -124.13037543 -0.0232577573 -0.0217334545 -0.0219047964 -0.0205610585 -0.0201371235 -0.0188835422
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BN -0.792855020157525E+02 -0.788465751909829E+02 -0.0127350229 -0.0109601344 -0.0111031323 -0.0095588453 -0.0094695359 -0.0079338287
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BN -79.28851118 -78.84780242 -0.0127350229 -0.0109601344 -0.0111031323 -0.0095588453 -0.0094695359 -0.0079338287
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SH2 -0.398958999333687E+03 -0.398575700946047E+03 -0.0109554902 -0.0088436497 -0.0092568110 -0.0074525138 -0.0081250057 -0.0063744821
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SH2 -398.95963600 -398.57612108 -0.0109554902 -0.0088436497 -0.0092568110 -0.0074525138 -0.0081250057 -0.0063744821
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F2 -0.199359924477782E+03 -0.198781332407521E+03 -0.0397412490 -0.0360278925 -0.0379208239 -0.0343422283 -0.0349999189 -0.0314540085
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F2 -199.36236241 -198.78325828 -0.0397412490 -0.0360278925 -0.0379208239 -0.0343422283 -0.0349999189 -0.0314540085
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@ -1,20 +1,20 @@
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He -0.288693107851319E+01 -0.199362316042290E+01 -0.0119073329 0.0000000000 -0.0123002737 0.0000000000 -0.0111730848 -0.0000000000
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He -2.88693108 -1.99362316 -0.0119073329 0.0000000000 -0.0123002737 0.0000000000 -0.0111730848 -0.0000000000
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Ne -0.128564952980773E+03 -0.127790044621194E+03 -0.0927119681 -0.0778439482 -0.1149987421 -0.0969787160 -0.1047904755 -0.0882628281
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Ne -128.56495356 -127.79004433 -0.0927119681 -0.0778439482 -0.1149987421 -0.0969787160 -0.1047904755 -0.0882628281
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H2 -0.116335042303176E+01 -0.565928257492448E+00 -0.0058964151 0.0000000000 -0.0053214663 0.0000000000 -0.0043813303 -0.0000000000
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H2 -1.16335042 -0.56592826 -0.0058964151 0.0000000000 -0.0053214663 0.0000000000 -0.0043813303 -0.0000000000
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Li2 -0.148874238580112E+02 -0.147011442410696E+02 -0.0735689032 -0.0702660809 -0.0669529111 -0.0645363281 -0.0639086234 -0.0619317942
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Li2 -14.88742441 -14.70114250 -0.0735689032 -0.0702660809 -0.0669529111 -0.0645363281 -0.0639086234 -0.0619317942
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LiH -0.800790876448678E+01 -0.772523024856516E+01 -0.0414376834 -0.0354961005 -0.0369037380 -0.0321142209 -0.0355276989 -0.0308146288
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LiH -8.00791024 -7.72523046 -0.0414376834 -0.0354961005 -0.0369037380 -0.0321142209 -0.0355276989 -0.0308146288
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FH -0.100139644472777E+03 -0.995662410215169E+02 -0.0806796930 -0.0682852030 -0.0958573888 -0.0812677444 -0.0860991615 -0.0727324951
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FH -100.13964580 -99.56624144 -0.0806796930 -0.0682852030 -0.0958573888 -0.0812677444 -0.0860991615 -0.0727324951
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Ar -0.526776807324031E+03 -0.526218132560764E+03 -0.0773470679 -0.0615555370 -0.0793134129 -0.0626532522 -0.0724829511 -0.0565525756
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Ar -526.77680574 -526.21813224 -0.0773470679 -0.0615555370 -0.0793134129 -0.0626532522 -0.0724829511 -0.0565525756
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H2O -0.761753393904157E+02 -0.757317668005911E+02 -0.0657215689 -0.0549374959 -0.0721735111 -0.0603791744 -0.0640340711 -0.0530765038
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H2O -76.17534743 -75.73176811 -0.0657215689 -0.0549374959 -0.0721735111 -0.0603791744 -0.0640340711 -0.0530765038
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LiF -0.107057345226258E+03 -0.106661740285342E+03 -0.1180757055 -0.1054497409 -0.1295949185 -0.1157784324 -0.1187244148 -0.1062083996
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LiF -107.05734660 -106.66173888 -0.1180757055 -0.1054497409 -0.1295949185 -0.1157784324 -0.1187244148 -0.1062083996
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HCl -0.460102620459520E+03 -0.459656132257808E+03 -0.0638065312 -0.0499595296 -0.0613362422 -0.0478353348 -0.0557409046 -0.0427715743
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HCl -460.10262019 -459.65613220 -0.0638065312 -0.0499595296 -0.0613362422 -0.0478353348 -0.0557409046 -0.0427715743
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BeO -0.895638361814538E+02 -0.891959225231439E+02 -0.1095411725 -0.0976779923 -0.1113024114 -0.0991719026 -0.1008764805 -0.0905058044
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BeO -89.56392335 -89.19592264 -0.1095411725 -0.0976779923 -0.1113024114 -0.0991719026 -0.1008764805 -0.0905058044
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CO -0.112919010098347E+03 -0.112415944953305E+03 -0.0787126647 -0.0684090390 -0.0827250147 -0.0729101265 -0.0717693189 -0.0610200977
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CO -112.91910671 -112.41612363 -0.0787126647 -0.0684090390 -0.0827250147 -0.0729101265 -0.0717693189 -0.0610200977
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N2 -0.109177425567641E+03 -0.108618230163024E+03 -0.0779437972 -0.0675989628 -0.0815414641 -0.0708873169 -0.0705184568 -0.0586851664
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N2 -109.17743023 -108.61825052 -0.0779437972 -0.0675989628 -0.0815414641 -0.0708873169 -0.0705184568 -0.0586851664
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CH4 -0.403573751114060E+02 -0.398340495273376E+02 -0.0389502575 -0.0331279878 -0.0368578657 -0.0312576652 -0.0323276010 -0.0271090736
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CH4 -40.35743697 -39.83407151 -0.0389502575 -0.0331279878 -0.0368578657 -0.0312576652 -0.0323276010 -0.0271090736
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BH3 -0.264876889155088E+02 -0.260039433030129E+02 -0.0223624421 -0.0171006503 -0.0199226291 -0.0150643326 -0.0169779633 -0.0126246081
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BH3 -26.48768969 -26.00394329 -0.0223624421 -0.0171006503 -0.0199226291 -0.0150643326 -0.0169779633 -0.0126246081
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NH3 -0.563554990426549E+02 -0.559763439415815E+02 -0.0515671399 -0.0426085121 -0.0522797742 -0.0433825281 -0.0460714937 -0.0376659786
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NH3 -56.35553853 -55.97636576 -0.0515671399 -0.0426085121 -0.0522797742 -0.0433825281 -0.0460714937 -0.0376659786
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BF -0.124272077585389E+03 -0.123874543686572E+03 -0.0881635955 -0.0817187263 -0.1019764341 -0.0960768248 -0.0908664711 -0.0858387555
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BF -124.27211826 -123.87468162 -0.0881635955 -0.0817187263 -0.1019764341 -0.0960768248 -0.0908664711 -0.0858387555
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BN -0.791327643852880E+02 -0.787003068526876E+02 -0.0523287115 -0.0442896195 -0.0511462913 -0.0433544299 -0.0412158253 -0.0345796840
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BN -79.13282589 -78.70032601 -0.0523287115 -0.0442896195 -0.0511462913 -0.0433544299 -0.0412158253 -0.0345796840
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SH2 -0.398735957656986E+03 -0.398372461029066E+03 -0.0501911496 -0.0388693845 -0.0460551834 -0.0358122156 -0.0415153907 -0.0315566217
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SH2 -398.73595636 -398.37246063 -0.0501911496 -0.0388693845 -0.0460551834 -0.0358122156 -0.0415153907 -0.0315566217
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F2 -0.198917732127097E+03 -0.198348930353667E+03 -0.1497080316 -0.1359804779 -0.1784387381 -0.1625330400 -0.1594043337 -0.1441203844
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F2 -198.91777021 -198.34894154 -0.1497080316 -0.1359804779 -0.1784387381 -0.1625330400 -0.1594043337 -0.1441203844
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@ -1,20 +1,20 @@
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He -0.289295752569811E+01 -0.199813972883585E+01 -0.0098797238 0.0000000000 -0.0094913193 0.0000000000 -0.0088039543 -0.0000000000
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He -2.89295753 -1.99813973 -0.0098797238 0.0000000000 -0.0094913193 0.0000000000 -0.0088039543 -0.0000000000
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Ne -0.128809997474082E+03 -0.128026351597156E+03 -0.0460539474 -0.0386871232 -0.0500650070 -0.0422956922 -0.0458870632 -0.0385431833
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Ne -128.81000042 -128.02635305 -0.0460539474 -0.0386871232 -0.0500650070 -0.0422956922 -0.0458870632 -0.0385431833
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H2 -0.116826266630530E+01 -0.568805808145588E+00 -0.0047884025 0.0000000000 -0.0041329777 0.0000000000 -0.0035262554 -0.0000000000
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H2 -1.16826267 -0.56880581 -0.0047884025 0.0000000000 -0.0041329777 0.0000000000 -0.0035262554 -0.0000000000
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Li2 -0.149669763246349E+02 -0.147749613858595E+02 -0.0239148902 -0.0209920316 -0.0226428313 -0.0204551777 -0.0210455117 -0.0189857941
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Li2 -14.96697791 -14.77496056 -0.0239148902 -0.0209920316 -0.0226428313 -0.0204551777 -0.0210455117 -0.0189857941
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LiH -0.804813731716169E+01 -0.776235696667347E+01 -0.0156719469 -0.0104966414 -0.0139164642 -0.0101909999 -0.0132823115 -0.0094577666
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LiH -8.04813864 -7.76235699 -0.0156719469 -0.0104966414 -0.0139164642 -0.0101909999 -0.0132823115 -0.0094577666
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FH -0.100339294867963E+03 -0.997519521198261E+02 -0.0406230499 -0.0343617238 -0.0417752701 -0.0354872409 -0.0377339100 -0.0318004457
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FH -100.33933503 -99.75196295 -0.0406230499 -0.0343617238 -0.0417752701 -0.0354872409 -0.0377339100 -0.0318004457
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Ar -0.527032464386985E+03 -0.526461440826289E+03 -0.0400255933 -0.0327457854 -0.0378738690 -0.0307951064 -0.0336803396 -0.0265290938
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Ar -527.03246280 -526.46144033 -0.0400255933 -0.0327457854 -0.0378738690 -0.0307951064 -0.0336803396 -0.0265290938
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H2O -0.763269638490810E+02 -0.758676106747295E+02 -0.0349928619 -0.0297792226 -0.0342784544 -0.0292328895 -0.0305620351 -0.0257755261
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H2O -76.32705628 -75.86767450 -0.0349928619 -0.0297792226 -0.0342784544 -0.0292328895 -0.0305620351 -0.0257755261
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LiF -0.107298154349403E+03 -0.106884455059490E+03 -0.0517985569 -0.0451062507 -0.0521344815 -0.0461149939 -0.0476520350 -0.0419395325
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LiF -107.29819357 -106.88447153 -0.0517985569 -0.0451062507 -0.0521344815 -0.0461149939 -0.0476520350 -0.0419395325
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HCl -0.460324528462448E+03 -0.459862771000080E+03 -0.0341192830 -0.0281438193 -0.0313392454 -0.0258416690 -0.0275902223 -0.0220971948
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HCl -460.32460146 -459.86278180 -0.0341192830 -0.0281438193 -0.0313392454 -0.0258416690 -0.0275902223 -0.0220971948
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BeO -0.897753851766267E+02 -0.894090625563157E+02 -0.0509546702 -0.0460724447 -0.0516443742 -0.0473587885 -0.0469483872 -0.0431658258
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BeO -89.77601070 -89.40921226 -0.0509546702 -0.0460724447 -0.0516443742 -0.0473587885 -0.0469483872 -0.0431658258
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CO -0.113126080263386E+03 -0.112611077215575E+03 -0.0385400531 -0.0341193184 -0.0370270519 -0.0327683942 -0.0322384875 -0.0277825375
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CO -113.12703333 -112.61237178 -0.0385400531 -0.0341193184 -0.0370270519 -0.0327683942 -0.0322384875 -0.0277825375
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N2 -0.109378603319509E+03 -0.108811395730944E+03 -0.0384590763 -0.0339384436 -0.0369350920 -0.0323129239 -0.0320500558 -0.0269461181
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N2 -109.37914049 -108.81174253 -0.0384590763 -0.0339384436 -0.0369350920 -0.0323129239 -0.0320500558 -0.0269461181
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CH4 -0.404281894161969E+02 -0.399023474610555E+02 -0.0245431657 -0.0207849465 -0.0222998096 -0.0187907866 -0.0196928320 -0.0162786756
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CH4 -40.42842894 -39.90250926 -0.0245431657 -0.0207849465 -0.0222998096 -0.0187907866 -0.0196928320 -0.0162786756
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BH3 -0.265320670252682E+02 -0.260462073082854E+02 -0.0148703770 -0.0111333845 -0.0130825751 -0.0096295550 -0.0110407567 -0.0079436146
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BH3 -26.53207418 -26.04620783 -0.0148703770 -0.0111333845 -0.0130825751 -0.0096295550 -0.0110407567 -0.0079436146
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NH3 -0.564645108914266E+02 -0.560697872293552E+02 -0.0293150231 -0.0250787557 -0.0274714065 -0.0236150485 -0.0243854443 -0.0206896901
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NH3 -56.46477982 -56.06996231 -0.0293150231 -0.0250787557 -0.0274714065 -0.0236150485 -0.0243854443 -0.0206896901
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BF -0.124505562368989E+03 -0.124098100250429E+03 -0.0435071908 -0.0405257039 -0.0441955290 -0.0415023672 -0.0397618408 -0.0375216138
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BF -124.50633055 -124.09888575 -0.0435071908 -0.0405257039 -0.0441955290 -0.0415023672 -0.0397618408 -0.0375216138
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BN -0.792684437465931E+02 -0.788311020009608E+02 -0.0254483215 -0.0220632099 -0.0232665866 -0.0201551400 -0.0191199759 -0.0161707942
|
BN -79.27022395 -78.83160115 -0.0254483215 -0.0220632099 -0.0232665866 -0.0201551400 -0.0191199759 -0.0161707942
|
||||||
SH2 -0.398922041095615E+03 -0.398544569419217E+03 -0.0283971156 -0.0235996373 -0.0254200039 -0.0212454406 -0.0222142450 -0.0181620641
|
SH2 -398.92214287 -398.54462309 -0.0283971156 -0.0235996373 -0.0254200039 -0.0212454406 -0.0222142450 -0.0181620641
|
||||||
F2 -0.199306019558061E+03 -0.198732014262522E+03 -0.0731645509 -0.0664131357 -0.0759313446 -0.0688803346 -0.0688548684 -0.0617879911
|
F2 -199.30761813 -198.73298264 -0.0731645509 -0.0664131357 -0.0759313446 -0.0688803346 -0.0688548684 -0.0617879911
|
||||||
|
|||||||
@ -1,20 +1,20 @@
|
|||||||
He -0.289894792921678E+01 -0.199813972883586E+01 -0.0038571636 0.0000000000 -0.0035806541 0.0000000000 -0.0031251569 -0.0000000000
|
He -2.89894793 -1.99813973 -0.0038571636 0.0000000000 -0.0035806541 0.0000000000 -0.0031251569 -0.0000000000
|
||||||
Ne -0.128809997579461E+03 -0.128026352315962E+03 -0.0460539206 -0.0386871198 -0.0500648716 -0.0422955614 -0.0458870961 -0.0385432911
|
Ne -128.80999986 -128.02635474 -0.0460539206 -0.0386871198 -0.0500648716 -0.0422955614 -0.0458870961 -0.0385432911
|
||||||
H2 -0.117233947245108E+01 -0.569542685438022E+00 -0.0019842830 0.0000000000 -0.0017085864 0.0000000000 -0.0013741000 -0.0000000000
|
H2 -1.17233947 -0.56954269 -0.0019842830 0.0000000000 -0.0017085864 0.0000000000 -0.0013741000 -0.0000000000
|
||||||
Li2 -0.149717833073704E+02 -0.147782095522413E+02 -0.0217272109 -0.0204345191 -0.0213625630 -0.0204451914 -0.0196244288 -0.0189775066
|
Li2 -14.97178488 -14.77820920 -0.0217272109 -0.0204345191 -0.0213625630 -0.0204451914 -0.0196244288 -0.0189775066
|
||||||
LiH -0.805644962837723E+01 -0.776385188084615E+01 -0.0121155737 -0.0102932442 -0.0116934503 -0.0101717994 -0.0107875682 -0.0094367422
|
LiH -8.05645152 -7.76385196 -0.0121155737 -0.0102932442 -0.0116934503 -0.0101717994 -0.0107875682 -0.0094367422
|
||||||
FH -0.100344829139468E+03 -0.997558087685706E+02 -0.0386240824 -0.0329501012 -0.0399399250 -0.0341177006 -0.0360557816 -0.0305783652
|
FH -100.34488714 -99.75585180 -0.0386240824 -0.0329501012 -0.0399399250 -0.0341177006 -0.0360557816 -0.0305783652
|
||||||
Ar -0.527035764019300E+03 -0.526464526696896E+03 -0.0358802783 -0.0288543225 -0.0326612727 -0.0261352907 -0.0295168944 -0.0228633599
|
Ar -527.03576652 -526.46452575 -0.0358802783 -0.0288543225 -0.0326612727 -0.0261352907 -0.0295168944 -0.0228633599
|
||||||
H2O -0.763373261663488E+02 -0.758755050056890E+02 -0.0307542952 -0.0263604940 -0.0302431589 -0.0258275236 -0.0268999464 -0.0227341447
|
H2O -76.33759835 -75.87562526 -0.0307542952 -0.0263604940 -0.0302431589 -0.0258275236 -0.0268999464 -0.0227341447
|
||||||
LiF -0.107301086069928E+03 -0.106884975681761E+03 -0.0514480430 -0.0450056687 -0.0519197999 -0.0460329060 -0.0474740309 -0.0418821405
|
LiF -107.30119830 -106.88502911 -0.0514480430 -0.0450056687 -0.0519197999 -0.0460329060 -0.0474740309 -0.0418821405
|
||||||
HCl -0.460332073704334E+03 -0.459869291004805E+03 -0.0280925640 -0.0226921252 -0.0248578353 -0.0200224645 -0.0222150758 -0.0173246388
|
HCl -460.33217373 -459.86931928 -0.0280925640 -0.0226921252 -0.0248578353 -0.0200224645 -0.0222150758 -0.0173246388
|
||||||
BeO -0.897754223134428E+02 -0.894090648267961E+02 -0.0509447555 -0.0460763152 -0.0516326140 -0.0473621886 -0.0469359239 -0.0431694355
|
BeO -89.77615896 -89.40921898 -0.0509447555 -0.0460763152 -0.0516326140 -0.0473621886 -0.0469359239 -0.0431694355
|
||||||
CO -0.113126109636453E+03 -0.112611101983186E+03 -0.0385396713 -0.0341159981 -0.0370265921 -0.0327644679 -0.0322298404 -0.0277802660
|
CO -113.12722890 -112.61249084 -0.0385396713 -0.0341159981 -0.0370265921 -0.0327644679 -0.0322298404 -0.0277802660
|
||||||
N2 -0.109378586774000E+03 -0.108811392014473E+03 -0.0384585362 -0.0339386301 -0.0369346985 -0.0323127285 -0.0320459451 -0.0269395571
|
N2 -109.37906708 -108.81161391 -0.0384585362 -0.0339386301 -0.0369346985 -0.0323127285 -0.0320459451 -0.0269395571
|
||||||
CH4 -0.404387357989912E+02 -0.399108214904491E+02 -0.0167551312 -0.0146139742 -0.0149504597 -0.0130161638 -0.0130844154 -0.0112416773
|
CH4 -40.43916413 -39.91109618 -0.0167551312 -0.0146139742 -0.0149504597 -0.0130161638 -0.0130844154 -0.0112416773
|
||||||
BH3 -0.265387753779189E+02 -0.260509387940992E+02 -0.0091685446 -0.0071171478 -0.0078589883 -0.0060232861 -0.0065157300 -0.0049217267
|
BH3 -26.53879315 -26.05094126 -0.0091685446 -0.0071171478 -0.0078589883 -0.0060232861 -0.0065157300 -0.0049217267
|
||||||
NH3 -0.564760814057498E+02 -0.560790557111708E+02 -0.0229871563 -0.0196809289 -0.0214090056 -0.0183079551 -0.0189041721 -0.0159219086
|
NH3 -56.47668854 -56.07940578 -0.0229871563 -0.0196809289 -0.0214090056 -0.0183079551 -0.0189041721 -0.0159219086
|
||||||
BF -0.124505500449975E+03 -0.124098156850976E+03 -0.0435161787 -0.0405271245 -0.0442057797 -0.0415042228 -0.0397996074 -0.0375235568
|
BF -124.50655800 -124.09937328 -0.0435161787 -0.0405271245 -0.0442057797 -0.0415042228 -0.0397996074 -0.0375235568
|
||||||
BN -0.792687074069281E+02 -0.788311049898855E+02 -0.0254279502 -0.0220644469 -0.0232490277 -0.0201535766 -0.0190039807 -0.0161761030
|
BN -79.27024785 -78.83165587 -0.0254279502 -0.0220644469 -0.0232490277 -0.0201535766 -0.0190039807 -0.0161761030
|
||||||
SH2 -0.398932113634434E+03 -0.398553133014113E+03 -0.0209024026 -0.0168525153 -0.0179648964 -0.0144626125 -0.0158464539 -0.0124262891
|
SH2 -398.93231326 -398.55323007 -0.0209024026 -0.0168525153 -0.0179648964 -0.0144626125 -0.0158464539 -0.0124262891
|
||||||
F2 -0.199306041932363E+03 -0.198732049623193E+03 -0.0731518588 -0.0664127424 -0.0759144042 -0.0688798653 -0.0688227612 -0.0617867910
|
F2 -199.30733392 -198.73356524 -0.0731518588 -0.0664127424 -0.0759144042 -0.0688798653 -0.0688227612 -0.0617867910
|
||||||
|
|||||||
@ -1,67 +1,67 @@
|
|||||||
10028-15-6 -0.224703812927565E+03 -0.224249862570281E+03 -0.1683709143 -0.1556685642 -0.1879392936 -0.1744096987 -0.1670782996 -0.1537226338
|
10028-15-6 -224.70764088 -224.25740896 -0.1683709143 -0.1556685642 -0.1879392936 -0.1744096987 -0.1670782996 -0.1537226338
|
||||||
10043-11-5 -0.791327549955140E+02 -0.787003080121618E+02 -0.0523254553 -0.0442919285 -0.0511463281 -0.0433542581 -0.0412347718 -0.0345748727
|
10043-11-5 -79.13281667 -78.70033115 -0.0523254553 -0.0442919285 -0.0511463281 -0.0433542581 -0.0412347718 -0.0345748727
|
||||||
12185-09-0 -0.681503817148615E+03 -0.681123517134875E+03 -0.0610895555 -0.0504235172 -0.0545413126 -0.0454633788 -0.0486062304 -0.0395797877
|
12185-09-0 -681.50394885 -681.12361622 -0.0610895555 -0.0504235172 -0.0545413126 -0.0454633788 -0.0486062304 -0.0395797877
|
||||||
12190-70-4 -0.327810108710274E+04 -0.327784977388088E+04 -0.6792585695 -0.6731172458 -0.9447889205 -0.9399077278 -0.8825699495 -0.8776461008
|
12190-70-4 -3278.10648193 -3277.85333986 -0.6792585695 -0.6731172458 -0.9447889205 -0.9399077278 -0.8825699495 -0.8776461008
|
||||||
124-38-9 -0.187981898007632E+03 -0.187489019596449E+03 -0.1403383661 -0.1282606089 -0.1544386440 -0.1416023633 -0.1387807094 -0.1257081739
|
124-38-9 -187.98275861 -187.49209564 -0.1403383661 -0.1282606089 -0.1544386440 -0.1416023633 -0.1387807094 -0.1257081739
|
||||||
1304-56-9 -0.895639074533384E+02 -0.891655521816331E+02 -0.1095387787 -0.0976789644 -0.1112993809 -0.0991724258 -0.1008689656 -0.0905072683
|
1304-56-9 -89.56392566 -89.16555508 -0.1095387787 -0.0976789644 -0.1112993809 -0.0991724258 -0.1008689656 -0.0905072683
|
||||||
1309-48-4 -0.274485055981169E+03 -0.274167409742243E+03 -0.2707565187 -0.2635628088 -0.3241526715 -0.3173507924 -0.2992970832 -0.2943540052
|
1309-48-4 -274.48527648 -274.16743065 -0.2707565187 -0.2635628088 -0.3241526715 -0.3173507924 -0.2992970832 -0.2943540052
|
||||||
13283-31-3 -0.264876889002724E+02 -0.260039432977371E+02 -0.0223624507 -0.0171006723 -0.0199226379 -0.0150643359 -0.0169779861 -0.0126246307
|
13283-31-3 -26.48768965 -26.00394328 -0.0223624507 -0.0171006723 -0.0199226379 -0.0150643359 -0.0169779861 -0.0126246307
|
||||||
1333-74-0 -0.116335042303176E+01 -0.565928257492440E+00 -0.0058964151 0.0000000000 -0.0053214663 0.0000000000 -0.0043813303 -0.0000000000
|
1333-74-0 -1.16335042 -0.56592826 -0.0058964151 0.0000000000 -0.0053214663 0.0000000000 -0.0043813303 -0.0000000000
|
||||||
13768-60-0 -0.124272047149855E+03 -0.123874521096288E+03 -0.0881706110 -0.0817173459 -0.1019939460 -0.0960739002 -0.0909282019 -0.0858455652
|
13768-60-0 -124.27214156 -123.87465385 -0.0881706110 -0.0817173459 -0.1019939460 -0.0960739002 -0.0909282019 -0.0858455652
|
||||||
14452-59-6 -0.148874239516799E+02 -0.147011442403159E+02 -0.0735883882 -0.0702661295 -0.0669588176 -0.0645363274 -0.0639081198 -0.0619317835
|
14452-59-6 -14.88742433 -14.70114244 -0.0735883882 -0.0702661295 -0.0669588176 -0.0645363274 -0.0639081198 -0.0619317835
|
||||||
1590-87-0 -0.581425120391639E+03 -0.580982490939397E+03 -0.0562955352 -0.0507878368 -0.0483955788 -0.0436888422 -0.0456616639 -0.0411761782
|
1590-87-0 -581.43086043 -580.98864839 -0.0562955352 -0.0507878368 -0.0483955788 -0.0436888422 -0.0456616639 -0.0411761782
|
||||||
1603-84-5 -0.251274809349803E+04 -0.251237342166257E+04 -0.3731120494 -0.3622706707 -0.4580839480 -0.4472230103 -0.4256837778 -0.4144483861
|
1603-84-5 -2512.75318924 -2512.38143323 -0.3731120494 -0.3622706707 -0.4580839480 -0.4472230103 -0.4256837778 -0.4144483861
|
||||||
17108-85-9 -0.238276415609770E+04 -0.238241567318927E+04 -0.3030881217 -0.2937826353 -0.3601011400 -0.3503600067 -0.3327332365 -0.3237749975
|
17108-85-9 -2382.76479312 -2382.41668592 -0.3030881217 -0.2937826353 -0.3601011400 -0.3503600067 -0.3327332365 -0.3237749975
|
||||||
17739-47-8 -0.395294719747622E+03 -0.394875339000385E+03 -0.0688470020 -0.0580146564 -0.0663736367 -0.0557864870 -0.0576998533 -0.0467597069
|
17739-47-8 -395.29483581 -394.87561200 -0.0688470020 -0.0580146564 -0.0663736367 -0.0557864870 -0.0576998533 -0.0467597069
|
||||||
19287-45-7 -0.530416890244976E+02 -0.525962588948801E+02 -0.0470886933 -0.0419694082 -0.0420429043 -0.0372867636 -0.0378240788 -0.0334576590
|
19287-45-7 -53.04355170 -52.59812424 -0.0470886933 -0.0419694082 -0.0420429043 -0.0372867636 -0.0378240788 -0.0334576590
|
||||||
23878-46-8 -0.446832119650326E+04 -0.446796485580790E+04 -0.5454042829 -0.5373182684 -0.6889015559 -0.6816509039 -0.6413333897 -0.6342470269
|
23878-46-8 -4468.32180250 -4467.96578180 -0.5454042829 -0.5373182684 -0.6889015559 -0.6816509039 -0.6413333897 -0.6342470269
|
||||||
25681-79-2 -0.323612057318774E+03 -0.323435335725429E+03 -0.4124002090 -0.4104131872 -0.5002833642 -0.4989185823 -0.4682346095 -0.4669005553
|
25681-79-2 -323.61205422 -323.43533269 -0.4124002090 -0.4104131872 -0.5002833642 -0.4989185823 -0.4682346095 -0.4669005553
|
||||||
25681-80-5 -0.119827585811719E+04 -0.119812972363403E+04 -0.2837074924 -0.2822723105 -0.3385527012 -0.3374642509 -0.3077362805 -0.3065580288
|
25681-80-5 -1198.27591413 -1198.12979544 -0.2837074924 -0.2822723105 -0.3385527012 -0.3374642509 -0.3077362805 -0.3065580288
|
||||||
302-01-2 -0.111468836554975E+03 -0.111127697064140E+03 -0.0966120660 -0.0880909651 -0.0990660504 -0.0904650407 -0.0892481587 -0.0809455141
|
302-01-2 -111.47140725 -111.13002019 -0.0966120660 -0.0880909651 -0.0990660504 -0.0904650407 -0.0892481587 -0.0809455141
|
||||||
463-58-1 -0.510521397144784E+03 -0.510121388480278E+03 -0.1276061448 -0.1150615700 -0.1310250686 -0.1189948552 -0.1189015813 -0.1069760933
|
463-58-1 -510.52347918 -510.12539815 -0.1276061448 -0.1150615700 -0.1310250686 -0.1189948552 -0.1189015813 -0.1069760933
|
||||||
50-00-0 -0.114121072989182E+03 -0.113733402016691E+03 -0.0893454599 -0.0797328197 -0.0950945734 -0.0847036253 -0.0842986943 -0.0745316465
|
50-00-0 -114.12202027 -113.73419946 -0.0893454599 -0.0797328197 -0.0950945734 -0.0847036253 -0.0842986943 -0.0745316465
|
||||||
544-92-3 -0.173157459646368E+04 -0.173119493658359E+04 -0.4059980424 -0.3930671203 -0.5395051936 -0.5253345813 -0.5020285989 -0.4883983118
|
544-92-3 -1731.58236265 -1731.21986878 -0.4059980424 -0.3930671203 -0.5395051936 -0.5253345813 -0.5020285989 -0.4883983118
|
||||||
593-60-2 -0.264997600900960E+04 -0.264958941571935E+04 -0.3755185808 -0.3648934846 -0.4616544865 -0.4503259225 -0.4319794501 -0.4207969769
|
593-60-2 -2649.98396693 -2649.60197237 -0.3755185808 -0.3648934846 -0.4616544865 -0.4503259225 -0.4319794501 -0.4207969769
|
||||||
593-66-8 -0.207490340967318E+04 -0.207460364574411E+04 -0.0838351864 -0.0809246696 -0.0828471940 -0.0797535984 -0.0756977141 -0.0728327509
|
593-66-8 -2074.90595110 -2074.60621639 -0.0838351864 -0.0809246696 -0.0828471940 -0.0797535984 -0.0756977141 -0.0728327509
|
||||||
630-08-0 -0.112919009193316E+03 -0.112415951566850E+03 -0.0787144736 -0.0684090412 -0.0827266458 -0.0729081533 -0.0717614224 -0.0610191046
|
630-08-0 -112.91910262 -112.41612153 -0.0787144736 -0.0684090412 -0.0827266458 -0.0729081533 -0.0717614224 -0.0610191046
|
||||||
64-17-5 -0.154485104790541E+03 -0.154101968612631E+03 -0.1324883016 -0.1230471004 -0.1368521101 -0.1265112929 -0.1259884185 -0.1160925019
|
64-17-5 -154.50109216 -154.13044971 -0.1324883016 -0.1230471004 -0.1368521101 -0.1265112929 -0.1259884185 -0.1160925019
|
||||||
64-18-6 -0.189140943373575E+03 -0.188730601593313E+03 -0.1495436498 -0.1384646541 -0.1631521300 -0.1511760162 -0.1480439401 -0.1366826052
|
64-18-6 -189.14993161 -188.74028466 -0.1495436498 -0.1384646541 -0.1631521300 -0.1511760162 -0.1480439401 -0.1366826052
|
||||||
67-56-1 -0.115321877566447E+03 -0.114929372263754E+03 -0.0986536101 -0.0890929688 -0.1041008942 -0.0936239291 -0.0940128710 -0.0839291575
|
67-56-1 -115.32389644 -114.93214296 -0.0986536101 -0.0890929688 -0.1041008942 -0.0936239291 -0.0940128710 -0.0839291575
|
||||||
74-82-8 -0.403573741228606E+02 -0.398340505229528E+02 -0.0389514574 -0.0331275255 -0.0368582201 -0.0312572870 -0.0323272570 -0.0271088937
|
74-82-8 -40.35742813 -39.83407425 -0.0389514574 -0.0331275255 -0.0368582201 -0.0312572870 -0.0323272570 -0.0271088937
|
||||||
74-84-0 -0.795200356181418E+02 -0.790564504528207E+02 -0.0727065193 -0.0672117233 -0.0694550317 -0.0640212101 -0.0631755603 -0.0582852494
|
74-84-0 -79.52272171 -79.06014982 -0.0727065193 -0.0672117233 -0.0694550317 -0.0640212101 -0.0631755603 -0.0582852494
|
||||||
74-85-1 -0.782918282462869E+02 -0.778161471041733E+02 -0.0656013679 -0.0593314583 -0.0628080697 -0.0565354142 -0.0561443801 -0.0501506013
|
74-85-1 -78.29335908 -77.81727157 -0.0656013679 -0.0593314583 -0.0628080697 -0.0565354142 -0.0561443801 -0.0501506013
|
||||||
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75-02-5 -177.23710363 -176.86078624 -0.1395629208 -0.1309729572 -0.1529338049 -0.1448803437 -0.1394492104 -0.1321072672
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75-07-0 -153.30336868 -152.94638916 -0.1234434767 -0.1139702537 -0.1280184921 -0.1177943864 -0.1168574080 -0.1071671813
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75-15-0 -833.06287430 -832.71049039 -0.1151784795 -0.1024935927 -0.1082701438 -0.0964687220 -0.1005322340 -0.0881990639
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|
|||||||
@ -179,6 +179,32 @@
|
|||||||
\label{sec:intro}
|
\label{sec:intro}
|
||||||
%%%%%%%%%%%%%%%%%%%%%%%%
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
||||||
|
|
||||||
|
From Julien:
|
||||||
|
\begin{equation}
|
||||||
|
\fdv{E[n_G]}{G(r,r',\omega)} = \int \fdv{E[n_G]}{n(r'')}] \fdv{n_G(r'')}{G(r,r',w)} dr''
|
||||||
|
\end{equation}
|
||||||
|
|
||||||
|
\begin{equation}
|
||||||
|
n_G(r'') = i \int G(r'',r'',w) d\omega
|
||||||
|
\end{equation}
|
||||||
|
|
||||||
|
|
||||||
|
\begin{equation}
|
||||||
|
\fdv{n_G(r'')}{G(r,r',w)} = \delta(r -r') \delta (r'-r'')
|
||||||
|
\end{equation}
|
||||||
|
|
||||||
|
|
||||||
|
\begin{equation}
|
||||||
|
\begin{split}
|
||||||
|
\fdv{E[n_G]}{G(r,r',w)}
|
||||||
|
& = \int \fdv{E[n_G]}{n(r'')} \delta(r -r') \delta (r'-r'') dr''
|
||||||
|
\\
|
||||||
|
& = \fdv{E[n_G]}{n(r)} \delta(r -r')
|
||||||
|
\\
|
||||||
|
& = v[n_G](r) \delta(r -r')
|
||||||
|
\end{split}
|
||||||
|
\end{equation}
|
||||||
|
|
||||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||||
\section{Theory}
|
\section{Theory}
|
||||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||||
|
|||||||
569
srLDA.nb
569
srLDA.nb
@ -10,10 +10,10 @@
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NotebookFileLineBreakTest
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||||||
\(0\)]\)@HF+LDA\>\""}], "}"}], ",",
|
\(0\)]\)@HF+LDA\>\"", ",",
|
||||||
|
"\"\<\!\(\*SubscriptBox[\(G\), \(0\)]\)\!\(\*SubscriptBox[\(W\), \
|
||||||
|
\(0\)]\)@HF+PBE\>\""}], "}"}], ",",
|
||||||
RowBox[{"{",
|
RowBox[{"{",
|
||||||
RowBox[{"Right", ",", "Bottom"}], "}"}]}], "]"}]}]}], "]"}]}],
|
RowBox[{"Right", ",", "Bottom"}], "}"}]}], "]"}]}]}], "]"}]}],
|
||||||
"\[IndentingNewLine]", "}"}], "]"}]], "Input",
|
"\[IndentingNewLine]", "}"}], "]"}]], "Input",
|
||||||
CellChangeTimes->{{3.772429726119466*^9, 3.7724301837308407`*^9}, {
|
CellChangeTimes->{{3.772429726119466*^9, 3.7724301837308407`*^9}, {
|
||||||
3.772467945167225*^9, 3.772468068230527*^9}, {3.772468148042951*^9,
|
3.772467945167225*^9, 3.772468068230527*^9}, {3.772468148042951*^9,
|
||||||
3.772468150655224*^9}, {3.772468209740158*^9, 3.772468210068767*^9}, {
|
3.772468150655224*^9}, {3.772468209740158*^9, 3.772468210068767*^9}, {
|
||||||
3.772469894559239*^9, 3.772469895207571*^9}},
|
3.772469894559239*^9, 3.772469895207571*^9}, {3.777807015280822*^9,
|
||||||
CellLabel->"In[9]:=",ExpressionUUID->"fb1401d0-520f-4c9a-9551-8aab77191071"],
|
3.777807067079465*^9}, {3.777807127004521*^9, 3.777807199343431*^9}},
|
||||||
|
CellLabel->
|
||||||
|
"In[718]:=",ExpressionUUID->"fb1401d0-520f-4c9a-9551-8aab77191071"],
|
||||||
|
|
||||||
Cell[BoxData[
|
Cell[BoxData[
|
||||||
TagBox[
|
TagBox[
|
||||||
@ -982,13 +997,16 @@ N3i0zt/yDMFXuut1Y3ErL8K/5i1TJI344PxYufM/GS8j+N9O9T4qaOSH832Y
|
|||||||
f+nzZV+G4As5cS1hvozgn+lv/fX/P4IPAGpk81I=
|
f+nzZV+G4As5cS1hvozgn+lv/fX/P4IPAGpk81I=
|
||||||
"]]},
|
"]]},
|
||||||
Annotation[#,
|
Annotation[#,
|
||||||
"Charting`Private`Tag$4229#1"]& ]}, {}, {}}, {{}, {{{}, {},
|
"Charting`Private`Tag$1518542#1"]& ]}, {}, {}}, {{}, {{{}, {},
|
||||||
{RGBColor[0.9, 0.36, 0.054], PointSize[0.012833333333333334`],
|
{RGBColor[0.9, 0.36, 0.054], PointSize[0.012833333333333334`],
|
||||||
Thickness[Large], CapForm["Butt"],
|
Thickness[Large], CapForm["Butt"],
|
||||||
LineBox[{{2., 24.36}, {3., 24.58}, {4., 24.68}}]},
|
LineBox[{{2., 24.36}, {3., 24.58}, {4., 24.68}}]},
|
||||||
{RGBColor[0.365248, 0.427802, 0.758297], PointSize[
|
{RGBColor[0.365248, 0.427802, 0.758297], PointSize[
|
||||||
0.012833333333333334`], Thickness[Large], CapForm["Butt"],
|
0.012833333333333334`], Thickness[Large], CapForm["Butt"],
|
||||||
LineBox[{{2., 24.63}, {3., 24.69}, {4., 24.73}}]}}, {
|
LineBox[{{2., 24.63}, {3., 24.69}, {4., 24.73}}]},
|
||||||
|
{RGBColor[0.945109, 0.593901, 0.], PointSize[0.012833333333333334`],
|
||||||
|
Thickness[Large], CapForm["Butt"],
|
||||||
|
LineBox[{{2., 24.66}, {3., 24.69}, {4., 24.72}}]}}, {
|
||||||
{RGBColor[0.9, 0.36, 0.054], AbsolutePointSize[6], Thickness[Large],
|
{RGBColor[0.9, 0.36, 0.054], AbsolutePointSize[6], Thickness[Large],
|
||||||
CapForm["Butt"], GeometricTransformationBox[InsetBox[
|
CapForm["Butt"], GeometricTransformationBox[InsetBox[
|
||||||
StyleBox["\<\"\[FilledCircle]\"\>",
|
StyleBox["\<\"\[FilledCircle]\"\>",
|
||||||
@ -1001,7 +1019,13 @@ f+nzZV+G4As5cS1hvozgn+lv/fX/P4IPAGpk81I=
|
|||||||
StyleBox["\<\"\[FilledSquare]\"\>",
|
StyleBox["\<\"\[FilledSquare]\"\>",
|
||||||
StripOnInput->False,
|
StripOnInput->False,
|
||||||
FontSize->Large], {0., 0.}], {{{2., 24.63}}, {{3., 24.69}}, {{4.,
|
FontSize->Large], {0., 0.}], {{{2., 24.63}}, {{3., 24.69}}, {{4.,
|
||||||
24.73}}}]}, {}}}, {}, {}, {}, {}}}, InsetBox[
|
24.73}}}]},
|
||||||
|
{RGBColor[0.945109, 0.593901, 0.], AbsolutePointSize[6], Thickness[
|
||||||
|
Large], CapForm["Butt"], GeometricTransformationBox[InsetBox[
|
||||||
|
StyleBox["\<\"\[FilledDiamond]\"\>",
|
||||||
|
StripOnInput->False,
|
||||||
|
FontSize->Large], {0., 0.}], {{{2., 24.66}}, {{3., 24.69}}, {{4.,
|
||||||
|
24.72}}}]}, {}}}, {}, {}, {}, {}}}, InsetBox[
|
||||||
TagBox[GridBox[{
|
TagBox[GridBox[{
|
||||||
{
|
{
|
||||||
FormBox[
|
FormBox[
|
||||||
@ -1119,7 +1143,9 @@ f+nzZV+G4As5cS1hvozgn+lv/fX/P4IPAGpk81I=
|
|||||||
"\"\\!\\(\\*SubscriptBox[\\(G\\), \
|
"\"\\!\\(\\*SubscriptBox[\\(G\\), \
|
||||||
\\(0\\)]\\)\\!\\(\\*SubscriptBox[\\(W\\), \\(0\\)]\\)@HF\"",
|
\\(0\\)]\\)\\!\\(\\*SubscriptBox[\\(W\\), \\(0\\)]\\)@HF\"",
|
||||||
"\"\\!\\(\\*SubscriptBox[\\(G\\), \
|
"\"\\!\\(\\*SubscriptBox[\\(G\\), \
|
||||||
\\(0\\)]\\)\\!\\(\\*SubscriptBox[\\(W\\), \\(0\\)]\\)@HF+LDA\""},
|
\\(0\\)]\\)\\!\\(\\*SubscriptBox[\\(W\\), \\(0\\)]\\)@HF+LDA\"",
|
||||||
|
"\"\\!\\(\\*SubscriptBox[\\(G\\), \
|
||||||
|
\\(0\\)]\\)\\!\\(\\*SubscriptBox[\\(W\\), \\(0\\)]\\)@HF+PBE\""},
|
||||||
"PointLegend",
|
"PointLegend",
|
||||||
DisplayFunction->(StyleBox[
|
DisplayFunction->(StyleBox[
|
||||||
StyleBox[
|
StyleBox[
|
||||||
@ -1217,7 +1243,52 @@ f+nzZV+G4As5cS1hvozgn+lv/fX/P4IPAGpk81I=
|
|||||||
ImageSize -> {30, 15}, PlotRangePadding -> None,
|
ImageSize -> {30, 15}, PlotRangePadding -> None,
|
||||||
ImagePadding -> Automatic,
|
ImagePadding -> Automatic,
|
||||||
BaselinePosition -> (Scaled[0.23333333333333334`] ->
|
BaselinePosition -> (Scaled[0.23333333333333334`] ->
|
||||||
Baseline)], #2}},
|
Baseline)], #2}, {
|
||||||
|
GraphicsBox[{{
|
||||||
|
Directive[
|
||||||
|
EdgeForm[
|
||||||
|
Directive[
|
||||||
|
Opacity[0.3],
|
||||||
|
GrayLevel[0]]],
|
||||||
|
PointSize[0.154],
|
||||||
|
RGBColor[0.945109, 0.593901, 0.],
|
||||||
|
CapForm["Butt"],
|
||||||
|
AbsoluteThickness[1.6],
|
||||||
|
Thickness[Large]], {
|
||||||
|
LineBox[{{0, 15}, {30, 15}}]}}, {
|
||||||
|
Directive[
|
||||||
|
EdgeForm[
|
||||||
|
Directive[
|
||||||
|
Opacity[0.3],
|
||||||
|
GrayLevel[0]]],
|
||||||
|
PointSize[0.154],
|
||||||
|
RGBColor[0.945109, 0.593901, 0.],
|
||||||
|
CapForm["Butt"],
|
||||||
|
AbsoluteThickness[1.6],
|
||||||
|
Thickness[Large]], {
|
||||||
|
InsetBox[
|
||||||
|
FormBox[
|
||||||
|
StyleBox["\"\[FilledDiamond]\"",
|
||||||
|
Directive[
|
||||||
|
EdgeForm[
|
||||||
|
Directive[
|
||||||
|
Opacity[0.3],
|
||||||
|
GrayLevel[0]]],
|
||||||
|
PointSize[0.154],
|
||||||
|
RGBColor[0.945109, 0.593901, 0.],
|
||||||
|
CapForm["Butt"],
|
||||||
|
AbsoluteThickness[1.6],
|
||||||
|
Thickness[Large]], FontSize -> 15, Plain, StripOnInput ->
|
||||||
|
False], TraditionalForm],
|
||||||
|
NCache[
|
||||||
|
Scaled[{
|
||||||
|
Rational[1, 2],
|
||||||
|
Rational[1, 2]}],
|
||||||
|
Scaled[{0.5, 0.5}]]]}}}, AspectRatio -> Full,
|
||||||
|
ImageSize -> {30, 15}, PlotRangePadding -> None,
|
||||||
|
ImagePadding -> Automatic,
|
||||||
|
BaselinePosition -> (Scaled[0.23333333333333334`] ->
|
||||||
|
Baseline)], #3}},
|
||||||
GridBoxAlignment -> {
|
GridBoxAlignment -> {
|
||||||
"Columns" -> {Center, Left}, "Rows" -> {{Baseline}}},
|
"Columns" -> {Center, Left}, "Rows" -> {{Baseline}}},
|
||||||
AutoDelete -> False,
|
AutoDelete -> False,
|
||||||
@ -1338,21 +1409,71 @@ f+nzZV+G4As5cS1hvozgn+lv/fX/P4IPAGpk81I=
|
|||||||
Selectable -> False], ",",
|
Selectable -> False], ",",
|
||||||
RowBox[{"CapForm", "[", "\"Butt\"", "]"}], ",",
|
RowBox[{"CapForm", "[", "\"Butt\"", "]"}], ",",
|
||||||
RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}], ",",
|
RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}], ",",
|
||||||
|
RowBox[{"Thickness", "[", "Large", "]"}]}], "]"}], ",",
|
||||||
|
RowBox[{"Directive", "[",
|
||||||
|
RowBox[{
|
||||||
|
RowBox[{"PointSize", "[", "0.012833333333333334`", "]"}],
|
||||||
|
",",
|
||||||
|
InterpretationBox[
|
||||||
|
ButtonBox[
|
||||||
|
TooltipBox[
|
||||||
|
GraphicsBox[{{
|
||||||
|
GrayLevel[0],
|
||||||
|
RectangleBox[{0, 0}]}, {
|
||||||
|
GrayLevel[0],
|
||||||
|
RectangleBox[{1, -1}]}, {
|
||||||
|
RGBColor[0.945109, 0.593901, 0.],
|
||||||
|
RectangleBox[{0, -1}, {2, 1}]}}, DefaultBaseStyle ->
|
||||||
|
"ColorSwatchGraphics", AspectRatio -> 1, Frame -> True,
|
||||||
|
FrameStyle -> RGBColor[0.6300726666666667, 0.395934, 0.],
|
||||||
|
FrameTicks -> None, PlotRangePadding -> None, ImageSize ->
|
||||||
|
Dynamic[{Automatic, 1.35 CurrentValue["FontCapHeight"]/
|
||||||
|
AbsoluteCurrentValue[Magnification]}]],
|
||||||
|
StyleBox[
|
||||||
|
RowBox[{"RGBColor", "[",
|
||||||
|
RowBox[{"0.945109`", ",", "0.593901`", ",", "0.`"}],
|
||||||
|
"]"}], NumberMarks -> False]], Appearance -> None,
|
||||||
|
BaseStyle -> {}, BaselinePosition -> Baseline,
|
||||||
|
DefaultBaseStyle -> {}, ButtonFunction :>
|
||||||
|
With[{Typeset`box$ = EvaluationBox[]},
|
||||||
|
If[
|
||||||
|
Not[
|
||||||
|
AbsoluteCurrentValue["Deployed"]],
|
||||||
|
SelectionMove[Typeset`box$, All, Expression];
|
||||||
|
FrontEnd`Private`$ColorSelectorInitialAlpha = 1;
|
||||||
|
FrontEnd`Private`$ColorSelectorInitialColor =
|
||||||
|
RGBColor[0.945109, 0.593901, 0.];
|
||||||
|
FrontEnd`Private`$ColorSelectorUseMakeBoxes = True;
|
||||||
|
MathLink`CallFrontEnd[
|
||||||
|
FrontEnd`AttachCell[Typeset`box$,
|
||||||
|
FrontEndResource["RGBColorValueSelector"], {
|
||||||
|
0, {Left, Bottom}}, {Left, Top},
|
||||||
|
"ClosingActions" -> {
|
||||||
|
"SelectionDeparture", "ParentChanged",
|
||||||
|
"EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator ->
|
||||||
|
Automatic, Method -> "Preemptive"],
|
||||||
|
RGBColor[0.945109, 0.593901, 0.], Editable -> False,
|
||||||
|
Selectable -> False], ",",
|
||||||
|
RowBox[{"CapForm", "[", "\"Butt\"", "]"}], ",",
|
||||||
|
RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}], ",",
|
||||||
RowBox[{"Thickness", "[", "Large", "]"}]}], "]"}]}],
|
RowBox[{"Thickness", "[", "Large", "]"}]}], "]"}]}],
|
||||||
"}"}], ",",
|
"}"}], ",",
|
||||||
RowBox[{"{",
|
RowBox[{"{",
|
||||||
RowBox[{#, ",", #2}], "}"}], ",",
|
RowBox[{#, ",", #2, ",", #3}], "}"}], ",",
|
||||||
RowBox[{"LegendMarkers", "\[Rule]",
|
RowBox[{"LegendMarkers", "\[Rule]",
|
||||||
RowBox[{"{",
|
RowBox[{"{",
|
||||||
RowBox[{
|
RowBox[{
|
||||||
RowBox[{"{",
|
RowBox[{"{",
|
||||||
RowBox[{"\"\[FilledCircle]\"", ",", "Large"}], "}"}], ",",
|
RowBox[{"\"\[FilledCircle]\"", ",", "Large"}], "}"}], ",",
|
||||||
RowBox[{"{",
|
RowBox[{"{",
|
||||||
RowBox[{"\"\[FilledSquare]\"", ",", "Large"}], "}"}]}],
|
RowBox[{"\"\[FilledSquare]\"", ",", "Large"}], "}"}], ",",
|
||||||
|
RowBox[{"{",
|
||||||
|
RowBox[{"\"\[FilledDiamond]\"", ",", "Large"}], "}"}]}],
|
||||||
"}"}]}], ",",
|
"}"}]}], ",",
|
||||||
RowBox[{"Joined", "\[Rule]",
|
RowBox[{"Joined", "\[Rule]",
|
||||||
RowBox[{"{",
|
RowBox[{"{",
|
||||||
RowBox[{"True", ",", "True"}], "}"}]}], ",",
|
RowBox[{"True", ",", "True", ",", "True"}], "}"}]}], ",",
|
||||||
|
|
||||||
RowBox[{"LabelStyle", "\[Rule]",
|
RowBox[{"LabelStyle", "\[Rule]",
|
||||||
RowBox[{"{",
|
RowBox[{"{",
|
||||||
RowBox[{"FontFamily", "\[Rule]", "\"Times\""}], "}"}]}],
|
RowBox[{"FontFamily", "\[Rule]", "\"Times\""}], "}"}]}],
|
||||||
@ -1372,7 +1493,7 @@ f+nzZV+G4As5cS1hvozgn+lv/fX/P4IPAGpk81I=
|
|||||||
Axes->{True, True},
|
Axes->{True, True},
|
||||||
AxesLabel->{None, None},
|
AxesLabel->{None, None},
|
||||||
AxesOrigin->{1.75, 24.3},
|
AxesOrigin->{1.75, 24.3},
|
||||||
BaseStyle->14,
|
BaseStyle->20,
|
||||||
DisplayFunction->Identity,
|
DisplayFunction->Identity,
|
||||||
Frame->{{True, True}, {True, True}},
|
Frame->{{True, True}, {True, True}},
|
||||||
FrameLabel->{{
|
FrameLabel->{{
|
||||||
@ -1474,6 +1595,7 @@ f+nzZV+G4As5cS1hvozgn+lv/fX/P4IPAGpk81I=
|
|||||||
GridLinesStyle->Directive[
|
GridLinesStyle->Directive[
|
||||||
GrayLevel[0.5, 0.4]],
|
GrayLevel[0.5, 0.4]],
|
||||||
ImagePadding->All,
|
ImagePadding->All,
|
||||||
|
ImageSize->Large,
|
||||||
Method->{
|
Method->{
|
||||||
"DefaultBoundaryStyle" -> Automatic, "DefaultMeshStyle" ->
|
"DefaultBoundaryStyle" -> Automatic, "DefaultMeshStyle" ->
|
||||||
AbsolutePointSize[6], "ScalingFunctions" -> None,
|
AbsolutePointSize[6], "ScalingFunctions" -> None,
|
||||||
@ -1511,7 +1633,7 @@ N3i0zt/yDMFXuut1Y3ErL8K/5i1TJI344PxYufM/GS8j+N9O9T4qaOSH832Y
|
|||||||
2xF8TlVLMUd2ITj/ndiLlzZxCH7EeXmhovUI/vrw2R18/xH8g4cuOOSFCiPU
|
2xF8TlVLMUd2ITj/ndiLlzZxCH7EeXmhovUI/vrw2R18/xH8g4cuOOSFCiPU
|
||||||
f+nzZV+G4As5cS1hvozgn+lv/fX/P4IPAGpk81I=
|
f+nzZV+G4As5cS1hvozgn+lv/fX/P4IPAGpk81I=
|
||||||
"]]},
|
"]]},
|
||||||
"Charting`Private`Tag$4229#1"]}}, {}, {}}, {{}, {{{}, {}, {
|
"Charting`Private`Tag$1518542#1"]}}, {}, {}}, {{}, {{{}, {}, {
|
||||||
Hue[0.67, 0.6, 0.6],
|
Hue[0.67, 0.6, 0.6],
|
||||||
Directive[
|
Directive[
|
||||||
PointSize[0.012833333333333334`],
|
PointSize[0.012833333333333334`],
|
||||||
@ -1527,7 +1649,15 @@ f+nzZV+G4As5cS1hvozgn+lv/fX/P4IPAGpk81I=
|
|||||||
CapForm["Butt"],
|
CapForm["Butt"],
|
||||||
AbsoluteThickness[1.6],
|
AbsoluteThickness[1.6],
|
||||||
Thickness[Large]],
|
Thickness[Large]],
|
||||||
Line[{{2., 24.63}, {3., 24.69}, {4., 24.73}}]}}, {{
|
Line[{{2., 24.63}, {3., 24.69}, {4., 24.73}}]}, {
|
||||||
|
Hue[0.1421359549995791, 0.6, 0.6],
|
||||||
|
Directive[
|
||||||
|
PointSize[0.012833333333333334`],
|
||||||
|
RGBColor[0.945109, 0.593901, 0.],
|
||||||
|
CapForm["Butt"],
|
||||||
|
AbsoluteThickness[1.6],
|
||||||
|
Thickness[Large]],
|
||||||
|
Line[{{2., 24.66}, {3., 24.69}, {4., 24.72}}]}}, {{
|
||||||
Directive[
|
Directive[
|
||||||
PointSize[0.012833333333333334`],
|
PointSize[0.012833333333333334`],
|
||||||
RGBColor[0.9, 0.36, 0.054],
|
RGBColor[0.9, 0.36, 0.054],
|
||||||
@ -1549,7 +1679,18 @@ f+nzZV+G4As5cS1hvozgn+lv/fX/P4IPAGpk81I=
|
|||||||
GeometricTransformation[
|
GeometricTransformation[
|
||||||
Inset[
|
Inset[
|
||||||
Style["\[FilledSquare]", FontSize -> Large], {0., 0.}], {{{2.,
|
Style["\[FilledSquare]", FontSize -> Large], {0., 0.}], {{{2.,
|
||||||
24.63}}, {{3., 24.69}}, {{4., 24.73}}}]}, {}}}, {}, {}, {}, {}}}, {
|
24.63}}, {{3., 24.69}}, {{4., 24.73}}}]}, {
|
||||||
|
Directive[
|
||||||
|
PointSize[0.012833333333333334`],
|
||||||
|
RGBColor[0.945109, 0.593901, 0.],
|
||||||
|
CapForm["Butt"],
|
||||||
|
AbsoluteThickness[1.6],
|
||||||
|
Thickness[Large],
|
||||||
|
AbsolutePointSize[6]],
|
||||||
|
GeometricTransformation[
|
||||||
|
Inset[
|
||||||
|
Style["\[FilledDiamond]", FontSize -> Large], {0., 0.}], {{{2.,
|
||||||
|
24.66}}, {{3., 24.69}}, {{4., 24.72}}}]}, {}}}, {}, {}, {}, {}}}, {
|
||||||
DisplayFunction -> Identity, Ticks -> {Automatic, Automatic},
|
DisplayFunction -> Identity, Ticks -> {Automatic, Automatic},
|
||||||
AxesOrigin -> {1.75, 24.3}, FrameTicks -> {{Automatic,
|
AxesOrigin -> {1.75, 24.3}, FrameTicks -> {{Automatic,
|
||||||
Charting`ScaledFrameTicks[{Identity, Identity}]}, {{2, 3, 4}, {2, 3,
|
Charting`ScaledFrameTicks[{Identity, Identity}]}, {{2, 3, 4}, {2, 3,
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@ -1557,12 +1698,12 @@ f+nzZV+G4As5cS1hvozgn+lv/fX/P4IPAGpk81I=
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PlotRangePadding -> {{0, 0}, {0, 0}}, PlotRangeClipping -> True,
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PlotRangePadding -> {{0, 0}, {0, 0}}, PlotRangeClipping -> True,
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ImagePadding -> All, DisplayFunction -> Identity, AspectRatio ->
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ImagePadding -> All, DisplayFunction -> Identity, AspectRatio ->
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GoldenRatio^(-1), Axes -> {True, True}, AxesLabel -> {None, None},
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GoldenRatio^(-1), Axes -> {True, True}, AxesLabel -> {None, None},
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AxesOrigin -> {1.75, 24.3}, BaseStyle -> 14, DisplayFunction :>
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AxesOrigin -> {1.75, 24.3}, BaseStyle -> 20, DisplayFunction :>
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Identity, Frame -> {{True, True}, {True, True}},
|
Identity, Frame -> {{True, True}, {True, True}},
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FrameLabel -> {{"IP (eV)", None}, {"cc-pVXZ", None}},
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FrameLabel -> {{"IP (eV)", None}, {"cc-pVXZ", None}},
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FrameTicks -> {{Automatic, Automatic}, {{2, 3, 4}, {2, 3, 4}}},
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FrameTicks -> {{Automatic, Automatic}, {{2, 3, 4}, {2, 3, 4}}},
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GridLines -> {None, None}, GridLinesStyle -> Directive[
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GridLines -> {None, None}, GridLinesStyle -> Directive[
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GrayLevel[0.5, 0.4]],
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GrayLevel[0.5, 0.4]], ImageSize -> Large,
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Method -> {
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Method -> {
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"DefaultBoundaryStyle" -> Automatic, "DefaultMeshStyle" ->
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"DefaultBoundaryStyle" -> Automatic, "DefaultMeshStyle" ->
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AbsolutePointSize[6], "ScalingFunctions" -> None,
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AbsolutePointSize[6], "ScalingFunctions" -> None,
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@ -1593,22 +1734,32 @@ f+nzZV+G4As5cS1hvozgn+lv/fX/P4IPAGpk81I=
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RGBColor[0.365248, 0.427802, 0.758297],
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RGBColor[0.365248, 0.427802, 0.758297],
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CapForm["Butt"],
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CapForm["Butt"],
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AbsoluteThickness[1.6],
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AbsoluteThickness[1.6],
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Thickness[Large]],
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Directive[
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PointSize[0.012833333333333334`],
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RGBColor[0.945109, 0.593901, 0.],
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CapForm["Butt"],
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AbsoluteThickness[1.6],
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Thickness[Large]]}, {
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Thickness[Large]]}, {
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"\!\(\*SubscriptBox[\(G\), \(0\)]\)\!\(\*SubscriptBox[\(W\), \
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"\!\(\*SubscriptBox[\(G\), \(0\)]\)\!\(\*SubscriptBox[\(W\), \
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\(0\)]\)@HF",
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\(0\)]\)@HF",
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"\!\(\*SubscriptBox[\(G\), \(0\)]\)\!\(\*SubscriptBox[\(W\), \
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"\!\(\*SubscriptBox[\(G\), \(0\)]\)\!\(\*SubscriptBox[\(W\), \
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\(0\)]\)@HF+LDA"},
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\(0\)]\)@HF+LDA",
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"\!\(\*SubscriptBox[\(G\), \(0\)]\)\!\(\*SubscriptBox[\(W\), \
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\(0\)]\)@HF+PBE"},
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LegendMarkers -> {{"\[FilledCircle]", Large}, {
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LegendMarkers -> {{"\[FilledCircle]", Large}, {
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"\[FilledSquare]", Large}}, Joined -> {True, True},
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"\[FilledSquare]", Large}, {"\[FilledDiamond]", Large}},
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LabelStyle -> {FontFamily -> "Times"}, LegendLayout -> "Column"]]], {
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Joined -> {True, True, True}, LabelStyle -> {FontFamily -> "Times"},
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Right, Bottom}, Identity]]& ],
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LegendLayout -> "Column"]]], {Right, Bottom}, Identity]]& ],
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AutoDelete->True,
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AutoDelete->True,
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Editable->True,
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Editable->True,
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SelectWithContents->False,
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SelectWithContents->False,
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Selectable->True]], "Output",
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Selectable->True]], "Output",
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CellChangeTimes->{{3.772468023426139*^9, 3.7724680690351477`*^9},
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CellChangeTimes->{{3.772468023426139*^9, 3.7724680690351477`*^9},
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3.772468151265609*^9, 3.772468210751346*^9, 3.772469895940023*^9},
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3.772468151265609*^9, 3.772468210751346*^9, 3.772469895940023*^9,
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CellLabel->"Out[9]=",ExpressionUUID->"90ce2c88-d9cf-49f5-ac5e-c1769e4bec08"]
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3.777807068118823*^9, {3.777807129701228*^9, 3.777807199879917*^9}},
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CellLabel->
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"Out[718]=",ExpressionUUID->"be2348c6-e535-403e-9b0c-128067ccc609"]
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}, Open ]]
|
}, Open ]]
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}, Open ]],
|
}, Open ]],
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|
|
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@ -2401,7 +2552,7 @@ YYT6L32+7MsQfCEnriXMlxH8M/2tv/7/R/ABBCVfPQ==
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3.77247465827149*^9, {3.7724747523741713`*^9, 3.772474773205565*^9}},
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3.77247465827149*^9, {3.7724747523741713`*^9, 3.772474773205565*^9}},
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CellLabel->"Out[21]=",ExpressionUUID->"802aeda6-cc4b-4419-89df-9093141b8eca"]
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CellLabel->"Out[21]=",ExpressionUUID->"802aeda6-cc4b-4419-89df-9093141b8eca"]
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}, Open ]]
|
}, Open ]]
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}, Open ]],
|
}, Closed]],
|
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|
|
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Cell[CellGroupData[{
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Cell[CellGroupData[{
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@ -2456,6 +2607,58 @@ Cell[BoxData["21.821804024527328`"], "Output",
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Cell[CellGroupData[{
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Cell[CellGroupData[{
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Cell[BoxData[{
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RowBox[{"20.878968", "+",
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SuperscriptBox["10",
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RowBox[{"-", "2"}]], " ", "HaToeV"}]}], "\[IndentingNewLine]",
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SuperscriptBox["10",
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RowBox[{"-", "2"}]], " ", "HaToeV"}]}], "\[IndentingNewLine]",
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RowBox[{"21.67", "+",
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SuperscriptBox["10",
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RowBox[{"-", "3"}]], " ", "HaToeV"}]}]}], "Input",
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CellChangeTimes->{{3.772429347253153*^9, 3.77242936991623*^9}, {
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3.7724303778856297`*^9}, {3.772430436676454*^9, 3.772430438288602*^9}, {
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3.772430734859529*^9}, {3.772472792562114*^9, 3.772472807486208*^9}, {
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CellLabel->
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"In[719]:=",ExpressionUUID->"519901b5-456d-4539-803f-59a7df25b1a2"],
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Cell[BoxData["21.54456167494428`"], "Output",
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CellChangeTimes->{{3.7724293529172583`*^9, 3.7724293705495987`*^9},
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3.772429430618355*^9, {3.772430362772705*^9, 3.772430378302226*^9},
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3.772430438838801*^9, {3.772430624968225*^9, 3.772430631440625*^9}, {
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3.7778072640717793`*^9},
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CellLabel->
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"Out[719]=",ExpressionUUID->"0069566d-19a2-4457-ab06-5febe67f4f29"],
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Cell[BoxData["21.741155878932858`"], "Output",
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CellChangeTimes->{{3.7724293529172583`*^9, 3.7724293705495987`*^9},
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3.772430438838801*^9, {3.772430624968225*^9, 3.772430631440625*^9}, {
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3.777807264091223*^9},
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CellLabel->
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"Out[720]=",ExpressionUUID->"06f911fb-14f0-462a-99a9-d99f8c7953fb"],
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Cell[BoxData["21.837185378914494`"], "Output",
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CellChangeTimes->{{3.7724293529172583`*^9, 3.7724293705495987`*^9},
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3.772429430618355*^9, {3.772430362772705*^9, 3.772430378302226*^9},
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3.772430438838801*^9, {3.772430624968225*^9, 3.772430631440625*^9}, {
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3.772430712339223*^9, 3.77243073572173*^9}, 3.772472808065428*^9,
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3.7778072641020823`*^9},
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CellLabel->
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"Out[721]=",ExpressionUUID->"9f2a94f5-9c53-4c9e-aec8-47fdb8bbfe4c"]
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}, Open ]],
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Cell[CellGroupData[{
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Cell[BoxData[
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Cell[BoxData[
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RowBox[{"Show", "[",
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RowBox[{"Show", "[",
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RowBox[{"{",
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RowBox[{"{",
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@ -2464,6 +2667,7 @@ Cell[BoxData[
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RowBox[{"21.93", ",",
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RowBox[{"21.93", ",",
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RowBox[{"{",
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RowBox[{"{",
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RowBox[{"x", ",", "1", ",", "5"}], "}"}], ",",
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RowBox[{"x", ",", "1", ",", "5"}], "}"}], ",",
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|
RowBox[{"ImageSize", "\[Rule]", "Large"}], ",",
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RowBox[{"PlotStyle", "\[Rule]",
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RowBox[{"PlotStyle", "\[Rule]",
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RowBox[{"Directive", "[",
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RowBox[{"Directive", "[",
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RowBox[{"Thick", ",", "Black"}], "]"}]}], ",",
|
RowBox[{"Thick", ",", "Black"}], "]"}]}], ",",
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@ -2475,7 +2679,7 @@ Cell[BoxData[
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RowBox[{"{",
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RowBox[{"{",
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RowBox[{"20.6", ",", "22.0"}], "}"}]}], "}"}]}], ",",
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RowBox[{"20.6", ",", "22.0"}], "}"}]}], "}"}]}], ",",
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RowBox[{"Frame", "\[Rule]", "True"}], ",",
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RowBox[{"Frame", "\[Rule]", "True"}], ",",
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RowBox[{"BaseStyle", "\[Rule]", "14"}], ",",
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RowBox[{"BaseStyle", "\[Rule]", "20"}], ",",
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RowBox[{"FrameLabel", "\[Rule]",
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RowBox[{"FrameLabel", "\[Rule]",
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RowBox[{"{",
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RowBox[{"{",
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RowBox[{"\"\<cc-pVXZ\>\"", ",", "\"\<IP (eV)\>\""}], "}"}]}], ",",
|
RowBox[{"\"\<cc-pVXZ\>\"", ",", "\"\<IP (eV)\>\""}], "}"}]}], ",",
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@ -2491,9 +2695,9 @@ Cell[BoxData[
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RowBox[{"{",
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RowBox[{"{",
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RowBox[{"2", ",", "3", ",", "4"}], "}"}], ",", "Automatic"}],
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RowBox[{"2", ",", "3", ",", "4"}], "}"}], ",", "Automatic"}],
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"}"}]}]}], "]"}], "\[IndentingNewLine]", ",", "\[IndentingNewLine]",
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"}"}]}]}], "]"}], "\[IndentingNewLine]", ",", "\[IndentingNewLine]",
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RowBox[{"ListPlot", "[",
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RowBox[{"ListPlot", "[", "\[IndentingNewLine]",
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RowBox[{
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RowBox[{
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RowBox[{"{", "\[IndentingNewLine]",
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RowBox[{
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RowBox[{
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RowBox[{"{",
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RowBox[{
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@ -2503,6 +2707,7 @@ Cell[BoxData[
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RowBox[{"3", ",", "21.40"}], "}"}], ",",
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RowBox[{"3", ",", "21.40"}], "}"}], ",",
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"\[IndentingNewLine]",
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RowBox[{
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RowBox[{
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@ -2510,7 +2715,17 @@ Cell[BoxData[
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RowBox[{"{",
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"\[IndentingNewLine]",
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"\[IndentingNewLine]", "}"}], ",", "\[IndentingNewLine]",
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RowBox[{"PlotStyle", "\[Rule]", "Thick"}], ",",
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RowBox[{"PlotStyle", "\[Rule]", "Thick"}], ",",
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RowBox[{"PlotMarkers", "\[Rule]",
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RowBox[{"PlotMarkers", "\[Rule]",
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RowBox[{"{",
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@ -2525,15 +2740,19 @@ Cell[BoxData[
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\(0\)]\)@HF\>\"", ",",
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"\"\<\!\(\*SubscriptBox[\(G\), \(0\)]\)\!\(\*SubscriptBox[\(W\), \
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\(0\)]\)@HF+LDA\>\"", ",",
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TagBox[
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@ -2554,13 +2773,16 @@ SwvHdgSfU9VSzJFdCM5/J/bipU0cgh9xXl6oaD2Cvz58dgfffwT/4KELDnmh
|
|||||||
wgj1X/p82Zch+EJOXEuYLyP4Z/pbf/3/j+ADALsBeG0=
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wgj1X/p82Zch+EJOXEuYLyP4Z/pbf/3/j+ADALsBeG0=
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{RGBColor[0.365248, 0.427802, 0.758297], PointSize[
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{RGBColor[0.365248, 0.427802, 0.758297], PointSize[
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{RGBColor[0.945109, 0.593901, 0.], PointSize[0.012833333333333334`],
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@ -2573,7 +2795,13 @@ wgj1X/p82Zch+EJOXEuYLyP4Z/pbf/3/j+ADALsBeG0=
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FontSize->Large], {0., 0.}], {{{2., 21.38}}, {{3., 21.68}}, {{4.,
|
FontSize->Large], {0., 0.}], {{{2., 21.38}}, {{3., 21.68}}, {{4.,
|
||||||
21.82}}}]}, {}}}, {}, {}, {}, {}}}, InsetBox[
|
21.82}}}]},
|
||||||
|
{RGBColor[0.945109, 0.593901, 0.], AbsolutePointSize[6], Thickness[
|
||||||
|
Large], CapForm["Butt"], GeometricTransformationBox[InsetBox[
|
||||||
|
StyleBox["\<\"\[FilledDiamond]\"\>",
|
||||||
|
StripOnInput->False,
|
||||||
|
FontSize->Large], {0., 0.}], {{{2., 21.54}}, {{3., 21.74}}, {{4.,
|
||||||
|
21.84}}}]}, {}}}, {}, {}, {}, {}}}, InsetBox[
|
||||||
TagBox[GridBox[{
|
TagBox[GridBox[{
|
||||||
{
|
{
|
||||||
FormBox[
|
FormBox[
|
||||||
@ -2691,7 +2919,9 @@ wgj1X/p82Zch+EJOXEuYLyP4Z/pbf/3/j+ADALsBeG0=
|
|||||||
"\"\\!\\(\\*SubscriptBox[\\(G\\), \
|
"\"\\!\\(\\*SubscriptBox[\\(G\\), \
|
||||||
\\(0\\)]\\)\\!\\(\\*SubscriptBox[\\(W\\), \\(0\\)]\\)@HF\"",
|
\\(0\\)]\\)\\!\\(\\*SubscriptBox[\\(W\\), \\(0\\)]\\)@HF\"",
|
||||||
"\"\\!\\(\\*SubscriptBox[\\(G\\), \
|
"\"\\!\\(\\*SubscriptBox[\\(G\\), \
|
||||||
\\(0\\)]\\)\\!\\(\\*SubscriptBox[\\(W\\), \\(0\\)]\\)@HF+LDA\""},
|
\\(0\\)]\\)\\!\\(\\*SubscriptBox[\\(W\\), \\(0\\)]\\)@HF+LDA\"",
|
||||||
|
"\"\\!\\(\\*SubscriptBox[\\(G\\), \
|
||||||
|
\\(0\\)]\\)\\!\\(\\*SubscriptBox[\\(W\\), \\(0\\)]\\)@HF+PBE\""},
|
||||||
"PointLegend",
|
"PointLegend",
|
||||||
DisplayFunction->(StyleBox[
|
DisplayFunction->(StyleBox[
|
||||||
StyleBox[
|
StyleBox[
|
||||||
@ -2789,7 +3019,52 @@ wgj1X/p82Zch+EJOXEuYLyP4Z/pbf/3/j+ADALsBeG0=
|
|||||||
ImageSize -> {30, 15}, PlotRangePadding -> None,
|
ImageSize -> {30, 15}, PlotRangePadding -> None,
|
||||||
ImagePadding -> Automatic,
|
ImagePadding -> Automatic,
|
||||||
BaselinePosition -> (Scaled[0.23333333333333334`] ->
|
BaselinePosition -> (Scaled[0.23333333333333334`] ->
|
||||||
Baseline)], #2}},
|
Baseline)], #2}, {
|
||||||
|
GraphicsBox[{{
|
||||||
|
Directive[
|
||||||
|
EdgeForm[
|
||||||
|
Directive[
|
||||||
|
Opacity[0.3],
|
||||||
|
GrayLevel[0]]],
|
||||||
|
PointSize[0.154],
|
||||||
|
RGBColor[0.945109, 0.593901, 0.],
|
||||||
|
CapForm["Butt"],
|
||||||
|
AbsoluteThickness[1.6],
|
||||||
|
Thickness[Large]], {
|
||||||
|
LineBox[{{0, 15}, {30, 15}}]}}, {
|
||||||
|
Directive[
|
||||||
|
EdgeForm[
|
||||||
|
Directive[
|
||||||
|
Opacity[0.3],
|
||||||
|
GrayLevel[0]]],
|
||||||
|
PointSize[0.154],
|
||||||
|
RGBColor[0.945109, 0.593901, 0.],
|
||||||
|
CapForm["Butt"],
|
||||||
|
AbsoluteThickness[1.6],
|
||||||
|
Thickness[Large]], {
|
||||||
|
InsetBox[
|
||||||
|
FormBox[
|
||||||
|
StyleBox["\"\[FilledDiamond]\"",
|
||||||
|
Directive[
|
||||||
|
EdgeForm[
|
||||||
|
Directive[
|
||||||
|
Opacity[0.3],
|
||||||
|
GrayLevel[0]]],
|
||||||
|
PointSize[0.154],
|
||||||
|
RGBColor[0.945109, 0.593901, 0.],
|
||||||
|
CapForm["Butt"],
|
||||||
|
AbsoluteThickness[1.6],
|
||||||
|
Thickness[Large]], FontSize -> 15, Plain, StripOnInput ->
|
||||||
|
False], TraditionalForm],
|
||||||
|
NCache[
|
||||||
|
Scaled[{
|
||||||
|
Rational[1, 2],
|
||||||
|
Rational[1, 2]}],
|
||||||
|
Scaled[{0.5, 0.5}]]]}}}, AspectRatio -> Full,
|
||||||
|
ImageSize -> {30, 15}, PlotRangePadding -> None,
|
||||||
|
ImagePadding -> Automatic,
|
||||||
|
BaselinePosition -> (Scaled[0.23333333333333334`] ->
|
||||||
|
Baseline)], #3}},
|
||||||
GridBoxAlignment -> {
|
GridBoxAlignment -> {
|
||||||
"Columns" -> {Center, Left}, "Rows" -> {{Baseline}}},
|
"Columns" -> {Center, Left}, "Rows" -> {{Baseline}}},
|
||||||
AutoDelete -> False,
|
AutoDelete -> False,
|
||||||
@ -2910,21 +3185,71 @@ wgj1X/p82Zch+EJOXEuYLyP4Z/pbf/3/j+ADALsBeG0=
|
|||||||
Selectable -> False], ",",
|
Selectable -> False], ",",
|
||||||
RowBox[{"CapForm", "[", "\"Butt\"", "]"}], ",",
|
RowBox[{"CapForm", "[", "\"Butt\"", "]"}], ",",
|
||||||
RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}], ",",
|
RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}], ",",
|
||||||
|
RowBox[{"Thickness", "[", "Large", "]"}]}], "]"}], ",",
|
||||||
|
RowBox[{"Directive", "[",
|
||||||
|
RowBox[{
|
||||||
|
RowBox[{"PointSize", "[", "0.012833333333333334`", "]"}],
|
||||||
|
",",
|
||||||
|
InterpretationBox[
|
||||||
|
ButtonBox[
|
||||||
|
TooltipBox[
|
||||||
|
GraphicsBox[{{
|
||||||
|
GrayLevel[0],
|
||||||
|
RectangleBox[{0, 0}]}, {
|
||||||
|
GrayLevel[0],
|
||||||
|
RectangleBox[{1, -1}]}, {
|
||||||
|
RGBColor[0.945109, 0.593901, 0.],
|
||||||
|
RectangleBox[{0, -1}, {2, 1}]}}, DefaultBaseStyle ->
|
||||||
|
"ColorSwatchGraphics", AspectRatio -> 1, Frame -> True,
|
||||||
|
FrameStyle -> RGBColor[0.6300726666666667, 0.395934, 0.],
|
||||||
|
FrameTicks -> None, PlotRangePadding -> None, ImageSize ->
|
||||||
|
Dynamic[{Automatic, 1.35 CurrentValue["FontCapHeight"]/
|
||||||
|
AbsoluteCurrentValue[Magnification]}]],
|
||||||
|
StyleBox[
|
||||||
|
RowBox[{"RGBColor", "[",
|
||||||
|
RowBox[{"0.945109`", ",", "0.593901`", ",", "0.`"}],
|
||||||
|
"]"}], NumberMarks -> False]], Appearance -> None,
|
||||||
|
BaseStyle -> {}, BaselinePosition -> Baseline,
|
||||||
|
DefaultBaseStyle -> {}, ButtonFunction :>
|
||||||
|
With[{Typeset`box$ = EvaluationBox[]},
|
||||||
|
If[
|
||||||
|
Not[
|
||||||
|
AbsoluteCurrentValue["Deployed"]],
|
||||||
|
SelectionMove[Typeset`box$, All, Expression];
|
||||||
|
FrontEnd`Private`$ColorSelectorInitialAlpha = 1;
|
||||||
|
FrontEnd`Private`$ColorSelectorInitialColor =
|
||||||
|
RGBColor[0.945109, 0.593901, 0.];
|
||||||
|
FrontEnd`Private`$ColorSelectorUseMakeBoxes = True;
|
||||||
|
MathLink`CallFrontEnd[
|
||||||
|
FrontEnd`AttachCell[Typeset`box$,
|
||||||
|
FrontEndResource["RGBColorValueSelector"], {
|
||||||
|
0, {Left, Bottom}}, {Left, Top},
|
||||||
|
"ClosingActions" -> {
|
||||||
|
"SelectionDeparture", "ParentChanged",
|
||||||
|
"EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator ->
|
||||||
|
Automatic, Method -> "Preemptive"],
|
||||||
|
RGBColor[0.945109, 0.593901, 0.], Editable -> False,
|
||||||
|
Selectable -> False], ",",
|
||||||
|
RowBox[{"CapForm", "[", "\"Butt\"", "]"}], ",",
|
||||||
|
RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}], ",",
|
||||||
RowBox[{"Thickness", "[", "Large", "]"}]}], "]"}]}],
|
RowBox[{"Thickness", "[", "Large", "]"}]}], "]"}]}],
|
||||||
"}"}], ",",
|
"}"}], ",",
|
||||||
RowBox[{"{",
|
RowBox[{"{",
|
||||||
RowBox[{#, ",", #2}], "}"}], ",",
|
RowBox[{#, ",", #2, ",", #3}], "}"}], ",",
|
||||||
RowBox[{"LegendMarkers", "\[Rule]",
|
RowBox[{"LegendMarkers", "\[Rule]",
|
||||||
RowBox[{"{",
|
RowBox[{"{",
|
||||||
RowBox[{
|
RowBox[{
|
||||||
RowBox[{"{",
|
RowBox[{"{",
|
||||||
RowBox[{"\"\[FilledCircle]\"", ",", "Large"}], "}"}], ",",
|
RowBox[{"\"\[FilledCircle]\"", ",", "Large"}], "}"}], ",",
|
||||||
RowBox[{"{",
|
RowBox[{"{",
|
||||||
RowBox[{"\"\[FilledSquare]\"", ",", "Large"}], "}"}]}],
|
RowBox[{"\"\[FilledSquare]\"", ",", "Large"}], "}"}], ",",
|
||||||
|
RowBox[{"{",
|
||||||
|
RowBox[{"\"\[FilledDiamond]\"", ",", "Large"}], "}"}]}],
|
||||||
"}"}]}], ",",
|
"}"}]}], ",",
|
||||||
RowBox[{"Joined", "\[Rule]",
|
RowBox[{"Joined", "\[Rule]",
|
||||||
RowBox[{"{",
|
RowBox[{"{",
|
||||||
RowBox[{"True", ",", "True"}], "}"}]}], ",",
|
RowBox[{"True", ",", "True", ",", "True"}], "}"}]}], ",",
|
||||||
|
|
||||||
RowBox[{"LabelStyle", "\[Rule]",
|
RowBox[{"LabelStyle", "\[Rule]",
|
||||||
RowBox[{"{",
|
RowBox[{"{",
|
||||||
RowBox[{"FontFamily", "\[Rule]", "\"Times\""}], "}"}]}],
|
RowBox[{"FontFamily", "\[Rule]", "\"Times\""}], "}"}]}],
|
||||||
@ -2944,7 +3269,7 @@ wgj1X/p82Zch+EJOXEuYLyP4Z/pbf/3/j+ADALsBeG0=
|
|||||||
Axes->{True, True},
|
Axes->{True, True},
|
||||||
AxesLabel->{None, None},
|
AxesLabel->{None, None},
|
||||||
AxesOrigin->{1.75, 20.6},
|
AxesOrigin->{1.75, 20.6},
|
||||||
BaseStyle->14,
|
BaseStyle->20,
|
||||||
DisplayFunction->Identity,
|
DisplayFunction->Identity,
|
||||||
Frame->{{True, True}, {True, True}},
|
Frame->{{True, True}, {True, True}},
|
||||||
FrameLabel->{{
|
FrameLabel->{{
|
||||||
@ -3061,6 +3386,7 @@ wgj1X/p82Zch+EJOXEuYLyP4Z/pbf/3/j+ADALsBeG0=
|
|||||||
GridLinesStyle->Directive[
|
GridLinesStyle->Directive[
|
||||||
GrayLevel[0.5, 0.4]],
|
GrayLevel[0.5, 0.4]],
|
||||||
ImagePadding->All,
|
ImagePadding->All,
|
||||||
|
ImageSize->Large,
|
||||||
Method->{
|
Method->{
|
||||||
"DefaultBoundaryStyle" -> Automatic, "DefaultMeshStyle" ->
|
"DefaultBoundaryStyle" -> Automatic, "DefaultMeshStyle" ->
|
||||||
AbsolutePointSize[6], "ScalingFunctions" -> None,
|
AbsolutePointSize[6], "ScalingFunctions" -> None,
|
||||||
@ -3098,7 +3424,7 @@ fB8mfStNIQE4n+t9VCBjEoLfvM9h1ZwdCH5jyPrwQk5BON/q7HU3zkQE/76o
|
|||||||
SwvHdgSfU9VSzJFdCM5/J/bipU0cgh9xXl6oaD2Cvz58dgfffwT/4KELDnmh
|
SwvHdgSfU9VSzJFdCM5/J/bipU0cgh9xXl6oaD2Cvz58dgfffwT/4KELDnmh
|
||||||
wgj1X/p82Zch+EJOXEuYLyP4Z/pbf/3/j+ADALsBeG0=
|
wgj1X/p82Zch+EJOXEuYLyP4Z/pbf/3/j+ADALsBeG0=
|
||||||
"]]},
|
"]]},
|
||||||
"Charting`Private`Tag$7676#1"]}}, {}, {}}, {{}, {{{}, {}, {
|
"Charting`Private`Tag$1519010#1"]}}, {}, {}}, {{}, {{{}, {}, {
|
||||||
Hue[0.67, 0.6, 0.6],
|
Hue[0.67, 0.6, 0.6],
|
||||||
Directive[
|
Directive[
|
||||||
PointSize[0.012833333333333334`],
|
PointSize[0.012833333333333334`],
|
||||||
@ -3114,7 +3440,15 @@ wgj1X/p82Zch+EJOXEuYLyP4Z/pbf/3/j+ADALsBeG0=
|
|||||||
CapForm["Butt"],
|
CapForm["Butt"],
|
||||||
AbsoluteThickness[1.6],
|
AbsoluteThickness[1.6],
|
||||||
Thickness[Large]],
|
Thickness[Large]],
|
||||||
Line[{{2., 21.38}, {3., 21.68}, {4., 21.82}}]}}, {{
|
Line[{{2., 21.38}, {3., 21.68}, {4., 21.82}}]}, {
|
||||||
|
Hue[0.1421359549995791, 0.6, 0.6],
|
||||||
|
Directive[
|
||||||
|
PointSize[0.012833333333333334`],
|
||||||
|
RGBColor[0.945109, 0.593901, 0.],
|
||||||
|
CapForm["Butt"],
|
||||||
|
AbsoluteThickness[1.6],
|
||||||
|
Thickness[Large]],
|
||||||
|
Line[{{2., 21.54}, {3., 21.74}, {4., 21.84}}]}}, {{
|
||||||
Directive[
|
Directive[
|
||||||
PointSize[0.012833333333333334`],
|
PointSize[0.012833333333333334`],
|
||||||
RGBColor[0.9, 0.36, 0.054],
|
RGBColor[0.9, 0.36, 0.054],
|
||||||
@ -3136,7 +3470,18 @@ wgj1X/p82Zch+EJOXEuYLyP4Z/pbf/3/j+ADALsBeG0=
|
|||||||
GeometricTransformation[
|
GeometricTransformation[
|
||||||
Inset[
|
Inset[
|
||||||
Style["\[FilledSquare]", FontSize -> Large], {0., 0.}], {{{2.,
|
Style["\[FilledSquare]", FontSize -> Large], {0., 0.}], {{{2.,
|
||||||
21.38}}, {{3., 21.68}}, {{4., 21.82}}}]}, {}}}, {}, {}, {}, {}}}, {
|
21.38}}, {{3., 21.68}}, {{4., 21.82}}}]}, {
|
||||||
|
Directive[
|
||||||
|
PointSize[0.012833333333333334`],
|
||||||
|
RGBColor[0.945109, 0.593901, 0.],
|
||||||
|
CapForm["Butt"],
|
||||||
|
AbsoluteThickness[1.6],
|
||||||
|
Thickness[Large],
|
||||||
|
AbsolutePointSize[6]],
|
||||||
|
GeometricTransformation[
|
||||||
|
Inset[
|
||||||
|
Style["\[FilledDiamond]", FontSize -> Large], {0., 0.}], {{{2.,
|
||||||
|
21.54}}, {{3., 21.74}}, {{4., 21.84}}}]}, {}}}, {}, {}, {}, {}}}, {
|
||||||
DisplayFunction -> Identity, Ticks -> {Automatic, Automatic},
|
DisplayFunction -> Identity, Ticks -> {Automatic, Automatic},
|
||||||
AxesOrigin -> {1.75, 20.6}, FrameTicks -> {{Automatic,
|
AxesOrigin -> {1.75, 20.6}, FrameTicks -> {{Automatic,
|
||||||
Charting`ScaledFrameTicks[{Identity, Identity}]}, {{2, 3, 4}, {2, 3,
|
Charting`ScaledFrameTicks[{Identity, Identity}]}, {{2, 3, 4}, {2, 3,
|
||||||
@ -3144,12 +3489,12 @@ wgj1X/p82Zch+EJOXEuYLyP4Z/pbf/3/j+ADALsBeG0=
|
|||||||
PlotRangePadding -> {{0, 0}, {0, 0}}, PlotRangeClipping -> True,
|
PlotRangePadding -> {{0, 0}, {0, 0}}, PlotRangeClipping -> True,
|
||||||
ImagePadding -> All, DisplayFunction -> Identity, AspectRatio ->
|
ImagePadding -> All, DisplayFunction -> Identity, AspectRatio ->
|
||||||
GoldenRatio^(-1), Axes -> {True, True}, AxesLabel -> {None, None},
|
GoldenRatio^(-1), Axes -> {True, True}, AxesLabel -> {None, None},
|
||||||
AxesOrigin -> {1.75, 20.6}, BaseStyle -> 14, DisplayFunction :>
|
AxesOrigin -> {1.75, 20.6}, BaseStyle -> 20, DisplayFunction :>
|
||||||
Identity, Frame -> {{True, True}, {True, True}},
|
Identity, Frame -> {{True, True}, {True, True}},
|
||||||
FrameLabel -> {{"IP (eV)", None}, {"cc-pVXZ", None}},
|
FrameLabel -> {{"IP (eV)", None}, {"cc-pVXZ", None}},
|
||||||
FrameTicks -> {{Automatic, Automatic}, {{2, 3, 4}, {2, 3, 4}}},
|
FrameTicks -> {{Automatic, Automatic}, {{2, 3, 4}, {2, 3, 4}}},
|
||||||
GridLines -> {None, None}, GridLinesStyle -> Directive[
|
GridLines -> {None, None}, GridLinesStyle -> Directive[
|
||||||
GrayLevel[0.5, 0.4]],
|
GrayLevel[0.5, 0.4]], ImageSize -> Large,
|
||||||
Method -> {
|
Method -> {
|
||||||
"DefaultBoundaryStyle" -> Automatic, "DefaultMeshStyle" ->
|
"DefaultBoundaryStyle" -> Automatic, "DefaultMeshStyle" ->
|
||||||
AbsolutePointSize[6], "ScalingFunctions" -> None,
|
AbsolutePointSize[6], "ScalingFunctions" -> None,
|
||||||
@ -3180,25 +3525,35 @@ wgj1X/p82Zch+EJOXEuYLyP4Z/pbf/3/j+ADALsBeG0=
|
|||||||
RGBColor[0.365248, 0.427802, 0.758297],
|
RGBColor[0.365248, 0.427802, 0.758297],
|
||||||
CapForm["Butt"],
|
CapForm["Butt"],
|
||||||
AbsoluteThickness[1.6],
|
AbsoluteThickness[1.6],
|
||||||
|
Thickness[Large]],
|
||||||
|
Directive[
|
||||||
|
PointSize[0.012833333333333334`],
|
||||||
|
RGBColor[0.945109, 0.593901, 0.],
|
||||||
|
CapForm["Butt"],
|
||||||
|
AbsoluteThickness[1.6],
|
||||||
Thickness[Large]]}, {
|
Thickness[Large]]}, {
|
||||||
"\!\(\*SubscriptBox[\(G\), \(0\)]\)\!\(\*SubscriptBox[\(W\), \
|
"\!\(\*SubscriptBox[\(G\), \(0\)]\)\!\(\*SubscriptBox[\(W\), \
|
||||||
\(0\)]\)@HF",
|
\(0\)]\)@HF",
|
||||||
"\!\(\*SubscriptBox[\(G\), \(0\)]\)\!\(\*SubscriptBox[\(W\), \
|
"\!\(\*SubscriptBox[\(G\), \(0\)]\)\!\(\*SubscriptBox[\(W\), \
|
||||||
\(0\)]\)@HF+LDA"},
|
\(0\)]\)@HF+LDA",
|
||||||
|
"\!\(\*SubscriptBox[\(G\), \(0\)]\)\!\(\*SubscriptBox[\(W\), \
|
||||||
|
\(0\)]\)@HF+PBE"},
|
||||||
LegendMarkers -> {{"\[FilledCircle]", Large}, {
|
LegendMarkers -> {{"\[FilledCircle]", Large}, {
|
||||||
"\[FilledSquare]", Large}}, Joined -> {True, True},
|
"\[FilledSquare]", Large}, {"\[FilledDiamond]", Large}},
|
||||||
LabelStyle -> {FontFamily -> "Times"}, LegendLayout -> "Column"]]], {
|
Joined -> {True, True, True}, LabelStyle -> {FontFamily -> "Times"},
|
||||||
Right, Bottom}, Identity]]& ],
|
LegendLayout -> "Column"]]], {Right, Bottom}, Identity]]& ],
|
||||||
AutoDelete->True,
|
AutoDelete->True,
|
||||||
Editable->True,
|
Editable->True,
|
||||||
SelectWithContents->False,
|
SelectWithContents->False,
|
||||||
Selectable->True]], "Output",
|
Selectable->True]], "Output",
|
||||||
CellChangeTimes->{
|
CellChangeTimes->{
|
||||||
3.7724303304400377`*^9, {3.772430487010181*^9, 3.772430503277244*^9},
|
3.7724303304400377`*^9, {3.772430487010181*^9, 3.772430503277244*^9},
|
||||||
3.7724306043631973`*^9, 3.772430640497435*^9, 3.772430719002994*^9},
|
3.7724306043631973`*^9, 3.772430640497435*^9, 3.772430719002994*^9, {
|
||||||
CellLabel->"Out[67]=",ExpressionUUID->"23e60b45-7003-4a52-a53e-83d87caaaabe"]
|
3.7778072956726093`*^9, 3.7778073295291977`*^9}},
|
||||||
|
CellLabel->
|
||||||
|
"Out[724]=",ExpressionUUID->"cce1cde9-61b7-4939-930f-d4f0df8c5c25"]
|
||||||
|
}, Open ]]
|
||||||
}, Open ]]
|
}, Open ]]
|
||||||
}, Closed]]
|
|
||||||
},
|
},
|
||||||
WindowSize->{1300, 1391},
|
WindowSize->{1300, 1391},
|
||||||
WindowMargins->{{0, Automatic}, {Automatic, 0}},
|
WindowMargins->{{0, Automatic}, {Automatic, 0}},
|
||||||
@ -3219,77 +3574,83 @@ CellTagsIndex->{}
|
|||||||
Notebook[{
|
Notebook[{
|
||||||
Cell[CellGroupData[{
|
Cell[CellGroupData[{
|
||||||
Cell[580, 22, 157, 3, 98, "Title",ExpressionUUID->"1beb757f-3ad3-4eb2-a4e7-cdf5ee9b6192"],
|
Cell[580, 22, 157, 3, 98, "Title",ExpressionUUID->"1beb757f-3ad3-4eb2-a4e7-cdf5ee9b6192"],
|
||||||
Cell[740, 27, 253, 5, 46, "Input",ExpressionUUID->"290a14c6-8e84-41b9-93bf-5338bcd81260",
|
Cell[740, 27, 258, 6, 46, "Input",ExpressionUUID->"290a14c6-8e84-41b9-93bf-5338bcd81260",
|
||||||
InitializationCell->True]
|
InitializationCell->True]
|
||||||
}, Closed]],
|
}, Closed]],
|
||||||
Cell[CellGroupData[{
|
Cell[CellGroupData[{
|
||||||
Cell[1030, 37, 306, 4, 72, "Title",ExpressionUUID->"cc8f10f6-dee0-4be6-9b95-a2b645508bc1"],
|
Cell[1035, 38, 306, 4, 72, "Title",ExpressionUUID->"cc8f10f6-dee0-4be6-9b95-a2b645508bc1"],
|
||||||
Cell[1339, 43, 762, 22, 32, "Input",ExpressionUUID->"f09b5b1d-fcfa-4277-b055-8d013d150e51"],
|
Cell[1344, 44, 762, 22, 32, "Input",ExpressionUUID->"f09b5b1d-fcfa-4277-b055-8d013d150e51"],
|
||||||
Cell[2104, 67, 453, 14, 51, "Input",ExpressionUUID->"2adb86e5-1613-4560-afb2-c874c93162cc"],
|
Cell[2109, 68, 453, 14, 51, "Input",ExpressionUUID->"2adb86e5-1613-4560-afb2-c874c93162cc"],
|
||||||
Cell[2560, 83, 471, 14, 50, "Input",ExpressionUUID->"e471ce7c-fc48-482e-8bea-3e9e0179671c"],
|
Cell[2565, 84, 471, 14, 50, "Input",ExpressionUUID->"e471ce7c-fc48-482e-8bea-3e9e0179671c"],
|
||||||
Cell[3034, 99, 1207, 40, 52, "Input",ExpressionUUID->"d1a8b6ea-55ae-4a5e-8673-b9734def02ca"],
|
Cell[3039, 100, 1207, 40, 52, "Input",ExpressionUUID->"d1a8b6ea-55ae-4a5e-8673-b9734def02ca"],
|
||||||
Cell[4244, 141, 1033, 35, 52, "Input",ExpressionUUID->"8257931c-d5a2-4fa5-bfcf-242ed662fad5"],
|
Cell[4249, 142, 1033, 35, 52, "Input",ExpressionUUID->"8257931c-d5a2-4fa5-bfcf-242ed662fad5"],
|
||||||
Cell[CellGroupData[{
|
Cell[CellGroupData[{
|
||||||
Cell[5302, 180, 249, 4, 67, "Section",ExpressionUUID->"da7db347-895a-4445-adf0-185e3e7ae4bc"],
|
Cell[5307, 181, 249, 4, 67, "Section",ExpressionUUID->"da7db347-895a-4445-adf0-185e3e7ae4bc"],
|
||||||
Cell[5554, 186, 2180, 58, 69, "Input",ExpressionUUID->"2424c22e-2944-42fb-a926-6931d6b950db"],
|
Cell[5559, 187, 2180, 58, 69, "Input",ExpressionUUID->"2424c22e-2944-42fb-a926-6931d6b950db"],
|
||||||
Cell[7737, 246, 631, 17, 50, "Input",ExpressionUUID->"5e7071ef-4b10-4195-9ab5-72086ae9360d"],
|
Cell[7742, 247, 631, 17, 50, "Input",ExpressionUUID->"5e7071ef-4b10-4195-9ab5-72086ae9360d"],
|
||||||
Cell[8371, 265, 1501, 41, 53, "Input",ExpressionUUID->"431fbccd-665c-479c-825d-74e37905a953"],
|
Cell[8376, 266, 1501, 41, 53, "Input",ExpressionUUID->"431fbccd-665c-479c-825d-74e37905a953"],
|
||||||
Cell[9875, 308, 2439, 73, 115, "Input",ExpressionUUID->"68450462-8882-467d-85de-668cca5b67df"],
|
Cell[9880, 309, 2439, 73, 115, "Input",ExpressionUUID->"68450462-8882-467d-85de-668cca5b67df"],
|
||||||
Cell[12317, 383, 2917, 88, 210, "Input",ExpressionUUID->"76293f49-0f9c-448d-9fa4-7a7821619364"],
|
Cell[12322, 384, 2917, 88, 210, "Input",ExpressionUUID->"76293f49-0f9c-448d-9fa4-7a7821619364"],
|
||||||
Cell[15237, 473, 1627, 46, 53, "Input",ExpressionUUID->"7b438198-7fff-4469-8902-d63008ab1edd"],
|
Cell[15242, 474, 1627, 46, 53, "Input",ExpressionUUID->"7b438198-7fff-4469-8902-d63008ab1edd"],
|
||||||
Cell[16867, 521, 1439, 41, 53, "Input",ExpressionUUID->"bb62c6dd-19f1-49b0-93ed-7a72089471a5"],
|
Cell[16872, 522, 1439, 41, 53, "Input",ExpressionUUID->"bb62c6dd-19f1-49b0-93ed-7a72089471a5"],
|
||||||
Cell[18309, 564, 1518, 44, 112, "Input",ExpressionUUID->"1b3202c0-1ab4-429c-8dba-a60935c07597"],
|
Cell[18314, 565, 1518, 44, 112, "Input",ExpressionUUID->"1b3202c0-1ab4-429c-8dba-a60935c07597"],
|
||||||
Cell[19830, 610, 883, 23, 52, "Input",ExpressionUUID->"30aeeec3-f7a5-4138-bd8c-548696d2f752"],
|
Cell[19835, 611, 883, 23, 52, "Input",ExpressionUUID->"30aeeec3-f7a5-4138-bd8c-548696d2f752"],
|
||||||
Cell[CellGroupData[{
|
Cell[CellGroupData[{
|
||||||
Cell[20738, 637, 563, 12, 30, "Input",ExpressionUUID->"408e19ad-23db-4b1a-8d84-8acca9835fae"],
|
Cell[20743, 638, 563, 12, 30, "Input",ExpressionUUID->"408e19ad-23db-4b1a-8d84-8acca9835fae"],
|
||||||
Cell[21304, 651, 386, 6, 34, "Output",ExpressionUUID->"0b40f4ad-6233-4b3d-8a80-07aca06e731a"]
|
Cell[21309, 652, 386, 6, 34, "Output",ExpressionUUID->"0b40f4ad-6233-4b3d-8a80-07aca06e731a"]
|
||||||
}, Open ]],
|
}, Open ]],
|
||||||
Cell[CellGroupData[{
|
Cell[CellGroupData[{
|
||||||
Cell[21727, 662, 282, 6, 30, "Input",ExpressionUUID->"7d031781-f5af-40e6-b079-1bc0fdb02f2b"],
|
Cell[21732, 663, 282, 6, 30, "Input",ExpressionUUID->"7d031781-f5af-40e6-b079-1bc0fdb02f2b"],
|
||||||
Cell[22012, 670, 3550, 64, 531, "Output",ExpressionUUID->"e8c89351-e3be-455d-b993-40a6da00af8b"]
|
Cell[22017, 671, 3550, 64, 531, "Output",ExpressionUUID->"e8c89351-e3be-455d-b993-40a6da00af8b"]
|
||||||
}, Open ]]
|
}, Open ]]
|
||||||
}, Open ]],
|
}, Open ]],
|
||||||
Cell[CellGroupData[{
|
Cell[CellGroupData[{
|
||||||
Cell[25611, 740, 156, 3, 67, "Section",ExpressionUUID->"1774903d-cd4a-427c-913b-6d03354a574f"],
|
Cell[25616, 741, 156, 3, 67, "Section",ExpressionUUID->"1774903d-cd4a-427c-913b-6d03354a574f"],
|
||||||
Cell[25770, 745, 968, 30, 57, "Input",ExpressionUUID->"a08e663f-6de1-46b7-a344-1b47fcd2e96e"],
|
Cell[25775, 746, 968, 30, 57, "Input",ExpressionUUID->"a08e663f-6de1-46b7-a344-1b47fcd2e96e"],
|
||||||
Cell[26741, 777, 975, 31, 33, "Input",ExpressionUUID->"760031e2-bb91-4ce7-8b6e-8566604d6f6c"],
|
Cell[26746, 778, 975, 31, 33, "Input",ExpressionUUID->"760031e2-bb91-4ce7-8b6e-8566604d6f6c"],
|
||||||
Cell[27719, 810, 1090, 39, 65, "Input",ExpressionUUID->"be645cf4-80f8-46a4-a854-7e7f3cf3adaa"],
|
Cell[27724, 811, 1090, 39, 65, "Input",ExpressionUUID->"be645cf4-80f8-46a4-a854-7e7f3cf3adaa"],
|
||||||
Cell[28812, 851, 640, 20, 33, "Input",ExpressionUUID->"2bcddbd2-7cce-438d-a1b4-20e94d4eb82b"]
|
Cell[28817, 852, 640, 20, 33, "Input",ExpressionUUID->"2bcddbd2-7cce-438d-a1b4-20e94d4eb82b"]
|
||||||
}, Open ]]
|
}, Open ]]
|
||||||
}, Closed]],
|
}, Closed]],
|
||||||
Cell[CellGroupData[{
|
Cell[CellGroupData[{
|
||||||
Cell[29501, 877, 145, 3, 72, "Title",ExpressionUUID->"8560674c-80e3-4647-b8fa-49b81ccb3c6e"],
|
Cell[29506, 878, 145, 3, 72, "Title",ExpressionUUID->"8560674c-80e3-4647-b8fa-49b81ccb3c6e"],
|
||||||
Cell[CellGroupData[{
|
Cell[CellGroupData[{
|
||||||
Cell[29671, 884, 3149, 79, 199, "Input",ExpressionUUID->"fb1401d0-520f-4c9a-9551-8aab77191071"],
|
Cell[29676, 885, 3722, 93, 220, "Input",ExpressionUUID->"fb1401d0-520f-4c9a-9551-8aab77191071"],
|
||||||
Cell[32823, 965, 29995, 645, 269, "Output",ExpressionUUID->"90ce2c88-d9cf-49f5-ac5e-c1769e4bec08"]
|
Cell[33401, 980, 36469, 781, 410, "Output",ExpressionUUID->"be2348c6-e535-403e-9b0c-128067ccc609"]
|
||||||
}, Open ]]
|
}, Open ]]
|
||||||
}, Open ]],
|
}, Open ]],
|
||||||
Cell[CellGroupData[{
|
Cell[CellGroupData[{
|
||||||
Cell[62867, 1616, 170, 3, 98, "Title",ExpressionUUID->"245e739d-00cb-4950-9372-2008b839788b"],
|
Cell[69919, 1767, 170, 3, 98, "Title",ExpressionUUID->"245e739d-00cb-4950-9372-2008b839788b"],
|
||||||
Cell[CellGroupData[{
|
Cell[CellGroupData[{
|
||||||
Cell[63062, 1623, 1046, 20, 73, "Input",ExpressionUUID->"373d7586-fc48-4b66-b07e-794970b71feb"],
|
Cell[70114, 1774, 1046, 20, 73, "Input",ExpressionUUID->"373d7586-fc48-4b66-b07e-794970b71feb"],
|
||||||
Cell[64111, 1645, 531, 7, 34, "Output",ExpressionUUID->"0bb9d947-b47c-4f57-bad9-bc6d71585312"],
|
Cell[71163, 1796, 531, 7, 34, "Output",ExpressionUUID->"0bb9d947-b47c-4f57-bad9-bc6d71585312"],
|
||||||
Cell[64645, 1654, 529, 7, 34, "Output",ExpressionUUID->"cf86eb7b-ce9d-4d47-b702-3b7d509aa96c"],
|
Cell[71697, 1805, 529, 7, 34, "Output",ExpressionUUID->"cf86eb7b-ce9d-4d47-b702-3b7d509aa96c"],
|
||||||
Cell[65177, 1663, 532, 7, 34, "Output",ExpressionUUID->"1aba5d1c-cec6-427e-aeda-f4d6b6294296"]
|
Cell[72229, 1814, 532, 7, 34, "Output",ExpressionUUID->"1aba5d1c-cec6-427e-aeda-f4d6b6294296"]
|
||||||
}, Open ]],
|
}, Open ]],
|
||||||
Cell[CellGroupData[{
|
Cell[CellGroupData[{
|
||||||
Cell[65746, 1675, 3144, 78, 136, "Input",ExpressionUUID->"53bcb02c-3b48-4554-a823-9cc5e7b2ba27"],
|
Cell[72798, 1826, 3144, 78, 136, "Input",ExpressionUUID->"53bcb02c-3b48-4554-a823-9cc5e7b2ba27"],
|
||||||
Cell[68893, 1755, 29931, 646, 269, "Output",ExpressionUUID->"802aeda6-cc4b-4419-89df-9093141b8eca"]
|
Cell[75945, 1906, 29931, 646, 269, "Output",ExpressionUUID->"802aeda6-cc4b-4419-89df-9093141b8eca"]
|
||||||
}, Open ]]
|
}, Open ]]
|
||||||
|
}, Closed]],
|
||||||
|
Cell[CellGroupData[{
|
||||||
|
Cell[105925, 2558, 147, 3, 72, "Title",ExpressionUUID->"a79f1a1e-df92-4079-943d-ed3a9bb5ea38"],
|
||||||
|
Cell[CellGroupData[{
|
||||||
|
Cell[106097, 2565, 915, 18, 73, "Input",ExpressionUUID->"0f5a4f7e-c53a-432f-a707-75576db1f79f"],
|
||||||
|
Cell[107015, 2585, 410, 5, 34, "Output",ExpressionUUID->"4aef0d3d-d0de-43cd-bdbf-6285f7699519"],
|
||||||
|
Cell[107428, 2592, 409, 5, 34, "Output",ExpressionUUID->"00d740a1-4ac8-4390-a20b-8294056a9caf"],
|
||||||
|
Cell[107840, 2599, 410, 5, 34, "Output",ExpressionUUID->"6321be54-47da-453f-98cc-0e00b819f613"]
|
||||||
}, Open ]],
|
}, Open ]],
|
||||||
Cell[CellGroupData[{
|
Cell[CellGroupData[{
|
||||||
Cell[98873, 2407, 147, 3, 98, "Title",ExpressionUUID->"a79f1a1e-df92-4079-943d-ed3a9bb5ea38"],
|
Cell[108287, 2609, 970, 20, 73, "Input",ExpressionUUID->"519901b5-456d-4539-803f-59a7df25b1a2"],
|
||||||
Cell[CellGroupData[{
|
Cell[109260, 2631, 441, 7, 34, "Output",ExpressionUUID->"0069566d-19a2-4457-ab06-5febe67f4f29"],
|
||||||
Cell[99045, 2414, 915, 18, 73, "Input",ExpressionUUID->"0f5a4f7e-c53a-432f-a707-75576db1f79f"],
|
Cell[109704, 2640, 440, 7, 34, "Output",ExpressionUUID->"06f911fb-14f0-462a-99a9-d99f8c7953fb"],
|
||||||
Cell[99963, 2434, 410, 5, 34, "Output",ExpressionUUID->"4aef0d3d-d0de-43cd-bdbf-6285f7699519"],
|
Cell[110147, 2649, 442, 7, 34, "Output",ExpressionUUID->"9f2a94f5-9c53-4c9e-aec8-47fdb8bbfe4c"]
|
||||||
Cell[100376, 2441, 409, 5, 34, "Output",ExpressionUUID->"00d740a1-4ac8-4390-a20b-8294056a9caf"],
|
|
||||||
Cell[100788, 2448, 410, 5, 34, "Output",ExpressionUUID->"6321be54-47da-453f-98cc-0e00b819f613"]
|
|
||||||
}, Open ]],
|
}, Open ]],
|
||||||
Cell[CellGroupData[{
|
Cell[CellGroupData[{
|
||||||
Cell[101235, 2458, 3068, 77, 136, "Input",ExpressionUUID->"567a0f09-1d4d-499c-9857-63e7471c4f01"],
|
Cell[110626, 2661, 3728, 93, 262, "Input",ExpressionUUID->"567a0f09-1d4d-499c-9857-63e7471c4f01"],
|
||||||
Cell[104306, 2537, 30713, 661, 269, "Output",ExpressionUUID->"23e60b45-7003-4a52-a53e-83d87caaaabe"]
|
Cell[114357, 2756, 37168, 797, 410, "Output",ExpressionUUID->"cce1cde9-61b7-4939-930f-d4f0df8c5c25"]
|
||||||
|
}, Open ]]
|
||||||
}, Open ]]
|
}, Open ]]
|
||||||
}, Closed]]
|
|
||||||
}
|
}
|
||||||
]
|
]
|
||||||
*)
|
*)
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user