BenchmarkSet1500
Published April 29, 2026 | Version v1.0
Dataset Open

CEBJUR

Creators

  • 1. University of Strathclyde

Description

Excited state energies, ORCA output file and optimised ground state geometry of CEBJUR. Full dataset available here: BenchmarkSet1500.csv.

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Additional details

Related works

Is supplement to
Journal article: 10.1002/anie.201701054 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 2.642
E(S2) SA-CASSCF / eV 3.049
E(T1) SA-CASSCF / eV 1.22
E(T2) SA-CASSCF / eV 1.754
f(S1) SA-CASSCF 0.02065804
f(S2) SA-CASSCF 0.313015733
E(S1) SC-NEVPT2 / eV 1.592
E(S2) SC-NEVPT2 / eV 1.696
E(T1) SC-NEVPT2 / eV 1.029
E(T2) SC-NEVPT2 / eV 1.514
f(S1) SC-NEVPT2 0.013264369
f(S2) SC-NEVPT2 0.163441526

Molecule Identifiers

Property Value
CCDC ID CEBJUR
SMILES Cc1ccc2c3c1cccc3c1c3ccccc3c3c4c5ccccc5c(C)cc4c4c5ccccc5c2c1c34
InChI InChI=1S/C40H24/c1-21-18-19-31-33-24(21)16-9-17-30(33)34-28-14-7-8-15-29(28)38-36-25-11-4-3-10-23(25)22(2)20-32(36)37-27-13-6-5-12-26(27)35(31)39(34)40(37)38/h3-20H,1-2H3
Molecular Formula C40 H24
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEBJUR&DatabaseToSearch=Published

Electronic Structure Methodology

Property Value
Electronic structure methodology SA-CASSCF
Correlation method SC-NEVPT2
Active Space 8,8
Basis Set Def2-TZVP
Excited State Software ORCA
Ground state functional B3LYP
Ground state basis set 6-31G*