perylenetetracarboxylic-diimide (C₂₄H₁₀N₂O₄) - excitons of #2022

Calculation?

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XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV]? -36210.31

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 05:54:34

Added? 2026-09-14 08:51:11

Legacy ID? None

System?

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Full Name perylenetetracarboxylic-diimide

Short Name PTCDI

PubChem CID 66475

Formula C₂₄H₁₀N₂O₄

Mass 390.4 u

Point Group? D_2h

Orientation? xy

Aliases 7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
ANTHRA(2,1,9-DEF:6,5,10-D'E'F')DIISOQUINOLINE- 1,3,8,10(2H,9H)-TETRONE
Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone
anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone
Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone
Anthra[2,1,9-def:6,5,10-d'E'f']diisoquinoline-1,3,8,10-tetraone
Anthra[2,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone
isoquino(4',5',6':6,5,10)anthra(2,1,9-def)isoquinoline-1,3,8,10(2H,9H)-tetrone
isoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone
Isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone