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

CALLAF

Creators

  • 1. University of Strathclyde

Description

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

Files

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Additional details

Related works

Is supplement to
Journal article: 10.1002/adfm.201602996 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 3.665
E(S2) SA-CASSCF / eV 3.993
E(T1) SA-CASSCF / eV 1.895
E(T2) SA-CASSCF / eV 2.483
f(S1) SA-CASSCF 9e-09
f(S2) SA-CASSCF 2.124540797
E(S1) SC-NEVPT2 / eV 2.089
E(S2) SC-NEVPT2 / eV 3.17
E(T1) SC-NEVPT2 / eV 1.743
E(T2) SC-NEVPT2 / eV 2.232
f(S1) SC-NEVPT2 8e-09
f(S2) SC-NEVPT2 1.111733701

Molecule Identifiers

Property Value
CCDC ID CALLAF
SMILES O=S1C(=C(c2ccccc2)C(=C1C1=CC=C(S1)C1=CC=C(S1)C1=C(c2ccccc2)C(=C(C2=CC=CS2)S1=O)c1ccccc1)c1ccccc1)C1=CC=CS1
InChI InChI=1S/C48H30O2S6/c49-55-45(37-23-13-29-51-37)41(31-15-5-1-6-16-31)43(33-19-9-3-10-20-33)47(55)39-27-25-35(53-39)36-26-28-40(54-36)48-44(34-21-11-4-12-22-34)42(32-17-7-2-8-18-32)46(56(48)50)38-24-14-30-52-38/h1-30H
Molecular Formula C48 H30 O2 S6
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CALLAF&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*