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

PAMQIE

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1107/S1600536805005854 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 5.21
E(S2) SA-CASSCF / eV 6.17
E(T1) SA-CASSCF / eV 4.249
E(T2) SA-CASSCF / eV 4.254
f(S1) SA-CASSCF 0.015497248
f(S2) SA-CASSCF 0.565733587
E(S1) SC-NEVPT2 / eV 3.663
E(S2) SC-NEVPT2 / eV 3.964
E(T1) SC-NEVPT2 / eV 3.661
E(T2) SC-NEVPT2 / eV 3.829
f(S1) SC-NEVPT2 0.010895926
f(S2) SC-NEVPT2 0.3634806

Molecule Identifiers

Property Value
CCDC ID PAMQIE
SMILES COc1ccccc1NC(C(C)C(=O)N1C(=O)c2ccccc2OC21CCCCC2)c1ccc(Cl)cc1
InChI InChI=1S/C30H31ClN2O4/c1-20(27(21-14-16-22(31)17-15-21)32-24-11-5-7-13-26(24)36-2)28(34)33-29(35)23-10-4-6-12-25(23)37-30(33)18-8-3-9-19-30/h4-7,10-17,20,27,32H,3,8-9,18-19H2,1-2H3
Molecular Formula C30 H31 Cl1 N2 O4
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PAMQIE&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*