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

ECAYUF

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1039/C6QO00673F (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 3.062
E(S2) SA-CASSCF / eV 4.265
E(T1) SA-CASSCF / eV 1.554
E(T2) SA-CASSCF / eV 2.728
f(S1) SA-CASSCF 0.005876169
f(S2) SA-CASSCF 0.096002521
E(S1) SC-NEVPT2 / eV 2.193
E(S2) SC-NEVPT2 / eV 3.461
E(T1) SC-NEVPT2 / eV 1.365
E(T2) SC-NEVPT2 / eV 2.02
f(S1) SC-NEVPT2 0.004208084
f(S2) SC-NEVPT2 0.077903055

Molecule Identifiers

Property Value
CCDC ID ECAYUF
SMILES S1C=CC=C1C1=C2C(=C3c4ccccc4C(=C3C(=C2c2ccccc12)c1ccccc1)C1=CC=CS1)c1ccccc1
InChI InChI=1S/C40H24S2/c1-3-13-25(14-4-1)33-37-29-19-9-7-17-27(29)36(32-22-12-24-42-32)40(37)34(26-15-5-2-6-16-26)38-30-20-10-8-18-28(30)35(39(33)38)31-21-11-23-41-31/h1-24H
Molecular Formula C40 H24 S2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ECAYUF&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*