C6f5-ps-py singlett trans 28 UV-Spektrum: Unterschied zwischen den Versionen
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== UV-VIS (B3LYP/LANL2DZ//PBE//TZVP) == | == UV-VIS (B3LYP/LANL2DZ//PBE//TZVP) == | ||
NSTATES= | NSTATES=20 | ||
[[Datei:tddft-c6f5-niporph-cis-28-t.uv.png | 600px]] | [[Datei:tddft-c6f5-niporph-cis-28-t.uv.png | 600px]] | ||
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== Download == | == Download == | ||
* Logfile: [[Datei:tddft-c6f5-niporph-cis-28-t.log]] | * Logfile: [[Datei:tddft-c6f5-niporph-cis-28-t.log]] | ||
== wichtige Anregungen == | |||
=== State 11 === | |||
Excited State 11: Singlet-A 2.9449 eV 421.02 nm f=0.0484 | |||
275 ->277 0.14262 | |||
276 ->278 -0.16976 | |||
276 ->279 0.65184 | |||
Excited State 14: Singlet-A 3.0181 eV 410.80 nm f=0.0372 | |||
273 ->277 -0.10099 | |||
275 ->278 -0.16846 | |||
275 ->279 0.65298 | |||
276 ->277 -0.10991 | |||
Excited State 18: Singlet-A 3.1074 eV 398.99 nm f=0.0348 | |||
269 ->278 -0.12233 | |||
273 ->277 -0.12667 | |||
273 ->278 0.64260 | |||
Excited State 19: Singlet-A 3.1858 eV 389.18 nm f=0.3713 | |||
269 ->278 0.27740 | |||
273 ->278 0.17087 | |||
273 ->279 -0.11017 | |||
275 ->277 0.31934 | |||
276 ->278 -0.31212 | |||
276 ->279 -0.21777 | |||
Excited State 20: Singlet-A 3.2236 eV 384.62 nm f=0.5407 | |||
269 ->277 -0.34724 | |||
271 ->277 -0.10679 | |||
273 ->277 -0.10226 | |||
275 ->278 0.33570 | |||
275 ->279 0.17578 | |||
276 ->277 0.29015 | |||
== alle Anregungen == | |||
Excited State 1: Singlet-A 2.1160 eV 585.93 nm f=0.0000 | |||
268 ->280 0.58638 | |||
268 ->281 -0.11995 | |||
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 2.3503 eV 527.52 nm f=0.0008 | |||
271 ->280 0.12055 | |||
274 ->278 -0.19241 | |||
274 ->279 0.58697 | |||
Excited State 3: Singlet-A 2.3532 eV 526.88 nm f=0.0004 | |||
254 ->280 0.20530 | |||
255 ->280 0.17987 | |||
269 ->280 -0.14799 | |||
270 ->280 0.17997 | |||
271 ->280 0.45212 | |||
274 ->279 -0.16845 | |||
Excited State 4: Singlet-A 2.3546 eV 526.56 nm f=0.0005 | |||
253 ->280 -0.20691 | |||
254 ->280 0.15727 | |||
255 ->280 -0.12733 | |||
270 ->280 0.48931 | |||
271 ->280 -0.17210 | |||
276 ->277 0.10589 | |||
Excited State 5: Singlet-A 2.3845 eV 519.95 nm f=0.0058 | |||
275 ->278 -0.46779 | |||
276 ->277 0.51694 | |||
Excited State 6: Singlet-A 2.3996 eV 516.69 nm f=0.0004 | |||
275 ->277 0.49941 | |||
276 ->278 0.50110 | |||
Excited State 7: Singlet-A 2.7476 eV 451.25 nm f=0.0002 | |||
274 ->277 0.70402 | |||
Excited State 8: Singlet-A 2.8270 eV 438.57 nm f=0.0002 | |||
274 ->278 0.67304 | |||
274 ->279 0.20045 | |||
Excited State 9: Singlet-A 2.8438 eV 435.97 nm f=0.0000 | |||
251 ->280 0.52980 | |||
251 ->281 -0.10945 | |||
264 ->280 0.20796 | |||
276 ->280 0.37090 | |||
Excited State 10: Singlet-A 2.9325 eV 422.79 nm f=0.0011 | |||
269 ->277 -0.11127 | |||
270 ->277 -0.38443 | |||
270 ->278 -0.24232 | |||
271 ->277 0.42400 | |||
271 ->278 -0.18880 | |||
273 ->277 -0.15376 | |||
Excited State 11: Singlet-A 2.9449 eV 421.02 nm f=0.0484 | |||
275 ->277 0.14262 | |||
276 ->278 -0.16976 | |||
276 ->279 0.65184 | |||
Excited State 12: Singlet-A 2.9705 eV 417.39 nm f=0.0011 | |||
268 ->277 0.68768 | |||
Excited State 13: Singlet-A 2.9932 eV 414.22 nm f=0.0014 | |||
270 ->277 0.43409 | |||
270 ->278 0.15671 | |||
271 ->277 0.29197 | |||
271 ->278 -0.37799 | |||
273 ->278 0.11434 | |||
Excited State 14: Singlet-A 3.0181 eV 410.80 nm f=0.0372 | |||
273 ->277 -0.10099 | |||
275 ->278 -0.16846 | |||
275 ->279 0.65298 | |||
276 ->277 -0.10991 | |||
Excited State 15: Singlet-A 3.0464 eV 406.98 nm f=0.0008 | |||
268 ->278 0.64520 | |||
273 ->277 -0.19630 | |||
273 ->278 -0.13950 | |||
Excited State 16: Singlet-A 3.0526 eV 406.16 nm f=0.0058 | |||
268 ->278 0.23219 | |||
270 ->278 -0.17747 | |||
271 ->278 -0.12051 | |||
273 ->277 0.58842 | |||
275 ->279 0.15544 | |||
Excited State 17: Singlet-A 3.0845 eV 401.96 nm f=0.0004 | |||
270 ->277 -0.13774 | |||
270 ->278 0.45472 | |||
271 ->277 0.31897 | |||
271 ->278 0.28903 | |||
273 ->277 0.19487 | |||
Excited State 18: Singlet-A 3.1074 eV 398.99 nm f=0.0348 | |||
269 ->278 -0.12233 | |||
273 ->277 -0.12667 | |||
273 ->278 0.64260 | |||
Excited State 19: Singlet-A 3.1858 eV 389.18 nm f=0.3713 | |||
269 ->278 0.27740 | |||
273 ->278 0.17087 | |||
273 ->279 -0.11017 | |||
275 ->277 0.31934 | |||
276 ->278 -0.31212 | |||
276 ->279 -0.21777 | |||
Excited State 20: Singlet-A 3.2236 eV 384.62 nm f=0.5407 | |||
269 ->277 -0.34724 | |||
271 ->277 -0.10679 | |||
273 ->277 -0.10226 | |||
275 ->278 0.33570 | |||
275 ->279 0.17578 | |||
276 ->277 0.29015 | |||
Version vom 26. Juli 2010, 22:11 Uhr
UV-VIS (B3LYP/LANL2DZ//PBE//TZVP)
NSTATES=20
<jmol>
<jmolApplet> <title>tddft-c6f5-niporph-cis-28-t</title><color>white</color> <script>set frank false;</script> <size>200</size> <uploadedFileContents>tddft-c6f5-niporph-cis-28-t.log</uploadedFileContents> </jmolApplet>
</jmol>
Download
wichtige Anregungen
State 11
Excited State 11: Singlet-A 2.9449 eV 421.02 nm f=0.0484
275 ->277 0.14262
276 ->278 -0.16976
276 ->279 0.65184
Excited State 14: Singlet-A 3.0181 eV 410.80 nm f=0.0372
273 ->277 -0.10099
275 ->278 -0.16846
275 ->279 0.65298
276 ->277 -0.10991
Excited State 18: Singlet-A 3.1074 eV 398.99 nm f=0.0348
269 ->278 -0.12233
273 ->277 -0.12667
273 ->278 0.64260
Excited State 19: Singlet-A 3.1858 eV 389.18 nm f=0.3713
269 ->278 0.27740
273 ->278 0.17087
273 ->279 -0.11017
275 ->277 0.31934
276 ->278 -0.31212
276 ->279 -0.21777
Excited State 20: Singlet-A 3.2236 eV 384.62 nm f=0.5407
269 ->277 -0.34724
271 ->277 -0.10679
273 ->277 -0.10226
275 ->278 0.33570
275 ->279 0.17578
276 ->277 0.29015
alle Anregungen
Excited State 1: Singlet-A 2.1160 eV 585.93 nm f=0.0000
268 ->280 0.58638
268 ->281 -0.11995
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 2.3503 eV 527.52 nm f=0.0008
271 ->280 0.12055
274 ->278 -0.19241
274 ->279 0.58697
Excited State 3: Singlet-A 2.3532 eV 526.88 nm f=0.0004
254 ->280 0.20530
255 ->280 0.17987
269 ->280 -0.14799
270 ->280 0.17997
271 ->280 0.45212
274 ->279 -0.16845
Excited State 4: Singlet-A 2.3546 eV 526.56 nm f=0.0005
253 ->280 -0.20691
254 ->280 0.15727
255 ->280 -0.12733
270 ->280 0.48931
271 ->280 -0.17210
276 ->277 0.10589
Excited State 5: Singlet-A 2.3845 eV 519.95 nm f=0.0058
275 ->278 -0.46779
276 ->277 0.51694
Excited State 6: Singlet-A 2.3996 eV 516.69 nm f=0.0004
275 ->277 0.49941
276 ->278 0.50110
Excited State 7: Singlet-A 2.7476 eV 451.25 nm f=0.0002
274 ->277 0.70402
Excited State 8: Singlet-A 2.8270 eV 438.57 nm f=0.0002
274 ->278 0.67304
274 ->279 0.20045
Excited State 9: Singlet-A 2.8438 eV 435.97 nm f=0.0000
251 ->280 0.52980
251 ->281 -0.10945
264 ->280 0.20796
276 ->280 0.37090
Excited State 10: Singlet-A 2.9325 eV 422.79 nm f=0.0011
269 ->277 -0.11127
270 ->277 -0.38443
270 ->278 -0.24232
271 ->277 0.42400
271 ->278 -0.18880
273 ->277 -0.15376
Excited State 11: Singlet-A 2.9449 eV 421.02 nm f=0.0484
275 ->277 0.14262
276 ->278 -0.16976
276 ->279 0.65184
Excited State 12: Singlet-A 2.9705 eV 417.39 nm f=0.0011
268 ->277 0.68768
Excited State 13: Singlet-A 2.9932 eV 414.22 nm f=0.0014
270 ->277 0.43409
270 ->278 0.15671
271 ->277 0.29197
271 ->278 -0.37799
273 ->278 0.11434
Excited State 14: Singlet-A 3.0181 eV 410.80 nm f=0.0372
273 ->277 -0.10099
275 ->278 -0.16846
275 ->279 0.65298
276 ->277 -0.10991
Excited State 15: Singlet-A 3.0464 eV 406.98 nm f=0.0008
268 ->278 0.64520
273 ->277 -0.19630
273 ->278 -0.13950
Excited State 16: Singlet-A 3.0526 eV 406.16 nm f=0.0058
268 ->278 0.23219
270 ->278 -0.17747
271 ->278 -0.12051
273 ->277 0.58842
275 ->279 0.15544
Excited State 17: Singlet-A 3.0845 eV 401.96 nm f=0.0004
270 ->277 -0.13774
270 ->278 0.45472
271 ->277 0.31897
271 ->278 0.28903
273 ->277 0.19487
Excited State 18: Singlet-A 3.1074 eV 398.99 nm f=0.0348
269 ->278 -0.12233
273 ->277 -0.12667
273 ->278 0.64260
Excited State 19: Singlet-A 3.1858 eV 389.18 nm f=0.3713
269 ->278 0.27740
273 ->278 0.17087
273 ->279 -0.11017
275 ->277 0.31934
276 ->278 -0.31212
276 ->279 -0.21777
Excited State 20: Singlet-A 3.2236 eV 384.62 nm f=0.5407
269 ->277 -0.34724
271 ->277 -0.10679
273 ->277 -0.10226
275 ->278 0.33570
275 ->279 0.17578
276 ->277 0.29015