Porphyrin c6f5-Grundsystem UV-Spektrum
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UV-VIS (B3LYP/LANL2DZ//PBE//TZVP)
NSTATES=30
<jmolApplet> <title>tddft-c6f5-niporph-s</title><color>white</color> <script>set frank false;</script> <size>200</size> <uploadedFileContents>tddft-c6f5-niporph-s.log</uploadedFileContents> </jmolApplet>
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- Logfile: Datei:Tddft-c6f5-niporph-s.log
wichtige Anregungen
Excited State 13: Singlet-B3 3.3022 eV 375.47 nm f=1.0357 229 ->252 0.12249 248 ->250 -0.38467 249 ->251 0.40082 Excited State 14: Singlet-B2 3.3081 eV 374.79 nm f=1.0597 228 ->252 0.12157 248 ->251 0.40104 249 ->250 0.38283 Excited State 27: Singlet-B3 4.1053 eV 302.01 nm f=0.1538 239 ->250 0.27073 243 ->250 0.54210 248 ->255 -0.26075 249 ->254 0.13007 Excited State 28: Singlet-B2 4.1349 eV 299.85 nm f=0.1626 239 ->251 0.24994 243 ->251 0.58947 249 ->255 -0.17735
alle Anregungen
Excited State 1: Singlet-A 2.0969 eV 591.26 nm f=0.0000 245 ->252 0.59833 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-B2 2.3369 eV 530.55 nm f=0.0001 232 ->252 0.14223 234 ->252 0.28579 247 ->252 0.54104 Excited State 3: Singlet-B3 2.3385 eV 530.19 nm f=0.0001 231 ->252 0.13446 233 ->252 0.28377 246 ->252 0.54261 Excited State 4: Singlet-B2 2.4162 eV 513.14 nm f=0.0005 248 ->251 -0.49369 249 ->250 0.51453 Excited State 5: Singlet-B3 2.4186 eV 512.63 nm f=0.0005 248 ->250 0.50693 249 ->251 0.50053 Excited State 6: Singlet-B1 2.8383 eV 436.82 nm f=0.0000 230 ->252 -0.55972 239 ->252 0.12507 243 ->252 0.17792 248 ->252 0.35384 Excited State 7: Singlet-B1 2.9304 eV 423.10 nm f=0.0000 246 ->250 0.56963 247 ->251 -0.38023 Excited State 8: Singlet-B2 2.9820 eV 415.78 nm f=0.0003 245 ->250 0.70283 Excited State 9: Singlet-B1 2.9876 eV 415.00 nm f=0.0000 246 ->250 0.38930 247 ->251 0.57653 Excited State 10: Singlet-B3 3.0103 eV 411.86 nm f=0.0005 245 ->251 0.70304 Excited State 11: Singlet-A 3.0575 eV 405.51 nm f=0.0000 246 ->251 -0.43999 247 ->250 0.52482 Excited State 12: Singlet-A 3.2684 eV 379.34 nm f=0.0000 246 ->251 0.50480 247 ->250 0.41849 249 ->252 0.14861 Excited State 13: Singlet-B3 3.3022 eV 375.47 nm f=1.0357 229 ->252 0.12249 248 ->250 -0.38467 249 ->251 0.40082 Excited State 14: Singlet-B2 3.3081 eV 374.79 nm f=1.0597 228 ->252 0.12157 248 ->251 0.40104 249 ->250 0.38283 Excited State 15: Singlet-A 3.4039 eV 364.24 nm f=0.0000 246 ->251 -0.10278 249 ->252 0.68632 Excited State 16: Singlet-B1 3.5043 eV 353.81 nm f=0.0000 230 ->252 0.35508 248 ->252 0.59725 Excited State 17: Singlet-B3 3.6590 eV 338.85 nm f=0.0201 244 ->250 0.67653 Excited State 18: Singlet-B2 3.6876 eV 336.22 nm f=0.0322 244 ->251 0.67451 Excited State 19: Singlet-B1 3.9091 eV 317.17 nm f=0.0146 248 ->253 0.67873 248 ->257 -0.11508 Excited State 20: Singlet-A 3.9134 eV 316.82 nm f=0.0000 249 ->253 0.67724 249 ->257 -0.12435 Excited State 21: Singlet-B3 4.0359 eV 307.20 nm f=0.0012 243 ->250 -0.12832 249 ->254 0.68753 Excited State 22: Singlet-B2 4.0386 eV 307.00 nm f=0.0078 248 ->254 0.69462 Excited State 23: Singlet-B2 4.0614 eV 305.28 nm f=0.0001 243 ->251 0.16293 249 ->255 0.67228 Excited State 24: Singlet-B3 4.0644 eV 305.05 nm f=0.0224 239 ->250 0.13660 243 ->250 0.21094 248 ->255 0.64696 Excited State 25: Singlet-B1 4.0780 eV 304.03 nm f=0.0003 249 ->256 0.70373 Excited State 26: Singlet-A 4.0831 eV 303.65 nm f=0.0000 248 ->256 0.70150 Excited State 27: Singlet-B3 4.1053 eV 302.01 nm f=0.1538 239 ->250 0.27073 243 ->250 0.54210 248 ->255 -0.26075 249 ->254 0.13007 Excited State 28: Singlet-B2 4.1349 eV 299.85 nm f=0.1626 239 ->251 0.24994 243 ->251 0.58947 249 ->255 -0.17735 Excited State 29: Singlet-B1 4.1994 eV 295.24 nm f=0.0034 241 ->251 -0.36308 242 ->250 0.59456 Excited State 30: Singlet-A 4.2026 eV 295.02 nm f=0.0000 241 ->250 0.57472 242 ->251 -0.39368