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

RAFJAL

Creators

  • 1. University of Strathclyde

Description

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

Files

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Additional details

Related works

Is supplement to
Journal article: 10.1016/j.dyepig.2011.05.025 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.365
E(S2) SA-CASSCF / eV 5.452
E(T1) SA-CASSCF / eV 2.701
E(T2) SA-CASSCF / eV 4.111
f(S1) SA-CASSCF 1.360294918
f(S2) SA-CASSCF 0.117030807
E(S1) SC-NEVPT2 / eV 2.929
E(S2) SC-NEVPT2 / eV 4.403
E(T1) SC-NEVPT2 / eV 2.4
E(T2) SC-NEVPT2 / eV 3.709
f(S1) SC-NEVPT2 0.912588975
f(S2) SC-NEVPT2 0.094525406

Molecule Identifiers

Property Value
CCDC ID RAFJAL
SMILES CN1c2ccccc2C(C)(C)C1=CC=CC1=C2C(=O)CC(C)(C)CC2=N+ (c2ccccc2)B- (F)(F)O1
InChI InChI=1S/C29H31BF2N2O2/c1-28(2)18-23-27(24(35)19-28)25(36-30(31,32)34(23)20-12-7-6-8-13-20)16-11-17-26-29(3,4)21-14-9-10-15-22(21)33(26)5/h6-17H,18-19H2,1-5H3
Molecular Formula C29 H31 B1 F2 N2 O2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RAFJAL&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*