C6f5-ps-py singlett 25 UV-Spektrum: Unterschied zwischen den Versionen
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Datei:25-cis-s.MO279.png | MO279 | Datei:25-cis-s.MO279.png | MO279 | ||
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Datei:25-cis-s.MO279.png | MO279 | Datei:25-cis-s.MO279.png | '''MO279''' | ||
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Version vom 28. Juli 2010, 12:36 Uhr
UV-VIS (B3LYP/LANL2DZ//PBE//TZVP)
Update NSTATES=40
<jmolApplet> <title>tddft-c6f5-niporph-cis-25-s</title><color>white</color> <script>set frank false;</script> <size>200</size> <uploadedFileContents>tddft-c6f5-niporph-cis-25-s.log</uploadedFileContents> </jmolApplet>
</jmol>
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wichtige Anregungen
State 4
Excited State 4: Singlet-A 2.3230 eV 533.72 nm f=0.0109 274 ->279 0.12284 275 ->279 0.15198 276 ->278 -0.26064 276 ->279 0.53577
from:
to:
State 13
Excited State 13: Singlet-A 3.0669 eV 404.26 nm f=0.0854 274 ->277 -0.14349 274 ->279 0.11623 275 ->278 -0.16097 275 ->279 0.60482 276 ->279 -0.19493
from:
to:
State 17
Excited State 17: Singlet-A 3.2364 eV 383.09 nm f=0.6023 270 ->278 -0.13732 271 ->278 -0.10505 274 ->277 0.30692 274 ->278 -0.11741 275 ->278 0.31462 275 ->279 0.24028
from:
to:
State 18
Excited State 18: Singlet-A 3.2632 eV 379.95 nm f=0.6442 271 ->277 0.23710 274 ->277 0.11779 274 ->278 0.31600 274 ->279 0.20270 274 ->280 -0.14398 275 ->277 -0.28518
to:
alle Anregungen
Excited State 1: Singlet-A 2.0547 eV 603.43 nm f=0.0000 269 ->280 0.50094 270 ->280 0.31797 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 2.2775 eV 544.38 nm f=0.0001 253 ->280 0.15671 254 ->280 0.16931 255 ->280 0.21778 271 ->280 -0.13196 272 ->280 0.18986 273 ->280 0.47945 Excited State 3: Singlet-A 2.2798 eV 543.84 nm f=0.0000 252 ->280 0.12445 253 ->280 -0.17482 254 ->280 0.21316 271 ->280 0.15397 272 ->280 0.49449 273 ->280 -0.14750 Excited State 4: Singlet-A 2.3230 eV 533.72 nm f=0.0109 274 ->279 0.12284 275 ->279 0.15198 276 ->278 -0.26064 276 ->279 0.53577 Excited State 5: Singlet-A 2.3992 eV 516.77 nm f=0.0035 274 ->277 -0.25702 274 ->278 -0.35372 275 ->277 -0.30056 275 ->278 0.31103 276 ->277 0.35934 Excited State 6: Singlet-A 2.4121 eV 514.01 nm f=0.0011 274 ->277 0.36400 274 ->278 -0.28291 275 ->277 -0.35392 275 ->278 -0.32544 276 ->278 0.23689 Excited State 7: Singlet-A 2.4858 eV 498.77 nm f=0.0010 274 ->277 0.26407 275 ->277 0.27238 275 ->278 -0.12034 276 ->277 0.57826 Excited State 8: Singlet-A 2.5565 eV 484.98 nm f=0.0027 274 ->278 0.19159 275 ->278 0.22929 276 ->278 0.58495 276 ->279 0.22345 Excited State 9: Singlet-A 2.7901 eV 444.37 nm f=0.0000 251 ->280 0.55764 264 ->280 0.15516 265 ->280 0.10524 274 ->280 0.11653 275 ->280 0.32901 276 ->280 -0.14507 Excited State 10: Singlet-A 2.9860 eV 415.22 nm f=0.0005 271 ->277 -0.19339 272 ->277 -0.29182 272 ->278 -0.29030 273 ->277 0.48427 273 ->278 -0.17047 Excited State 11: Singlet-A 3.0451 eV 407.16 nm f=0.0054 271 ->278 0.12733 272 ->277 0.48579 273 ->277 0.17273 273 ->278 -0.42279 Excited State 12: Singlet-A 3.0576 eV 405.50 nm f=0.0006 269 ->277 0.56204 270 ->277 0.39364 271 ->277 -0.12927 Excited State 13: Singlet-A 3.0669 eV 404.26 nm f=0.0853 274 ->277 -0.14348 274 ->279 0.11624 275 ->278 -0.16096 275 ->279 0.60483 276 ->279 -0.19492 Excited State 14: Singlet-A 3.1148 eV 398.05 nm f=0.0602 272 ->278 -0.10359 274 ->278 -0.15840 274 ->279 0.62769 275 ->277 0.11813 275 ->279 -0.14899 276 ->279 -0.10219 Excited State 15: Singlet-A 3.1274 eV 396.44 nm f=0.0008 269 ->278 0.51911 270 ->278 0.36860 271 ->278 -0.14560 272 ->278 -0.17751 273 ->277 -0.13069 Excited State 16: Singlet-A 3.1304 eV 396.07 nm f=0.0007 269 ->278 0.21968 270 ->278 0.13227 272 ->278 0.50021 273 ->277 0.32260 273 ->278 0.17460 274 ->279 0.11346 Excited State 17: Singlet-A 3.2364 eV 383.09 nm f=0.6018 270 ->278 -0.13725 271 ->278 -0.10543 274 ->277 0.30689 274 ->278 -0.11746 275 ->278 0.31459 275 ->279 0.24025 Excited State 18: Singlet-A 3.2632 eV 379.95 nm f=0.6454 271 ->277 0.23563 274 ->277 0.11789 274 ->278 0.31623 274 ->279 0.20283 274 ->280 -0.14367 275 ->277 -0.28536 Excited State 19: Singlet-A 3.2737 eV 378.73 nm f=0.0528 272 ->277 -0.11363 273 ->278 -0.14301 274 ->280 0.56566 275 ->280 -0.28496 Excited State 20: Singlet-A 3.3224 eV 373.18 nm f=0.0004 251 ->280 -0.36959 274 ->280 0.16425 275 ->280 0.47874 276 ->280 -0.27041 Excited State 21: Singlet-A 3.3411 eV 371.09 nm f=0.0176 272 ->277 0.31684 272 ->278 -0.26995 273 ->277 0.16098 273 ->278 0.41344 274 ->280 0.24311 Excited State 22: Singlet-A 3.3468 eV 370.45 nm f=0.1013 269 ->277 0.23920 270 ->277 -0.12096 271 ->277 0.57744 273 ->277 0.16757 274 ->278 -0.11714 Excited State 23: Singlet-A 3.3873 eV 366.02 nm f=0.0150 269 ->278 0.19184 271 ->278 0.64594 Excited State 24: Singlet-A 3.4837 eV 355.90 nm f=0.1096 269 ->277 -0.33580 270 ->277 0.54058 271 ->277 0.13522 273 ->277 0.10091 Excited State 25: Singlet-A 3.5164 eV 352.59 nm f=0.1088 269 ->278 -0.35477 270 ->278 0.53502 Excited State 26: Singlet-A 3.5600 eV 348.27 nm f=0.0000 274 ->280 0.22027 275 ->280 0.24961 276 ->280 0.62169 Excited State 27: Singlet-A 3.6779 eV 337.11 nm f=0.0021 268 ->277 0.65298 271 ->279 0.11497 Excited State 28: Singlet-A 3.7174 eV 333.52 nm f=0.1224 268 ->277 -0.13522 269 ->279 0.17587 270 ->279 -0.26997 271 ->279 0.52060 272 ->279 -0.15777 273 ->279 0.13401 Excited State 29: Singlet-A 3.7460 eV 330.98 nm f=0.0235 268 ->278 0.66185 Excited State 30: Singlet-A 3.7926 eV 326.91 nm f=0.0085 274 ->281 0.15598 275 ->281 0.54862 276 ->281 -0.38380 Excited State 31: Singlet-A 3.8192 eV 324.64 nm f=0.0007 269 ->279 -0.17490 270 ->279 0.37256 271 ->279 0.10649 273 ->279 0.49443 276 ->288 -0.20572 Excited State 32: Singlet-A 3.8477 eV 322.23 nm f=0.0013 274 ->281 0.52448 275 ->281 -0.29140 275 ->282 -0.20964 276 ->281 -0.22202 276 ->282 0.11514 Excited State 33: Singlet-A 3.8637 eV 320.90 nm f=0.0011 274 ->281 0.13261 274 ->282 0.21763 275 ->281 -0.13838 275 ->282 0.48000 275 ->283 0.18221 276 ->282 -0.33447 276 ->283 -0.13036 Excited State 34: Singlet-A 3.8749 eV 319.97 nm f=0.0005 272 ->279 0.47786 273 ->279 0.11898 275 ->282 0.10420 275 ->283 -0.39705 276 ->283 0.22858 Excited State 35: Singlet-A 3.8758 eV 319.90 nm f=0.0006 272 ->279 0.44893 273 ->279 0.14519 274 ->281 -0.10488 275 ->282 -0.13325 275 ->283 0.38595 276 ->283 -0.22631 Excited State 36: Singlet-A 3.8879 eV 318.89 nm f=0.0020 269 ->279 0.12379 270 ->279 -0.29653 271 ->279 -0.36046 272 ->279 -0.17649 273 ->279 0.43328 276 ->288 0.15541 Excited State 37: Singlet-A 3.9029 eV 317.67 nm f=0.0005 274 ->281 0.37458 275 ->281 0.24119 276 ->281 0.50654 276 ->284 -0.13570 Excited State 38: Singlet-A 3.9165 eV 316.57 nm f=0.0088 274 ->282 0.59185 275 ->282 -0.32858 276 ->282 -0.15438 Excited State 39: Singlet-A 3.9286 eV 315.59 nm f=0.0039 274 ->283 0.61285 275 ->283 -0.25012 276 ->283 -0.22371 Excited State 40: Singlet-A 3.9440 eV 314.36 nm f=0.0040 267 ->277 0.51572 267 ->278 0.42789