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

PBMTXE

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1107/S0567740879009596 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 1.178
E(S2) SA-CASSCF / eV 1.749
E(T1) SA-CASSCF / eV 1.119
E(T2) SA-CASSCF / eV 1.47
f(S1) SA-CASSCF 0.030986571
f(S2) SA-CASSCF 0.167793145
E(S1) SC-NEVPT2 / eV 2.398
E(S2) SC-NEVPT2 / eV 2.536
E(T1) SC-NEVPT2 / eV 2.396
E(T2) SC-NEVPT2 / eV 2.596
f(S1) SC-NEVPT2 0.063073775
f(S2) SC-NEVPT2 0.243221284

Molecule Identifiers

Property Value
CCDC ID PBMTXE
SMILES CSC(=S)C- (n+ 1ccccc1)C(=O)c1ccccc1
InChI InChI=1S/C15H13NOS2/c1-19-15(18)13(16-10-6-3-7-11-16)14(17)12-8-4-2-5-9-12/h2-11H,1H3
Molecular Formula C15 H13 N1 O1 S2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PBMTXE&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*