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

KOLHID

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1021/cc7001777 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 5.053
E(S2) SA-CASSCF / eV 6.565
E(T1) SA-CASSCF / eV 3.629
E(T2) SA-CASSCF / eV 4.68
f(S1) SA-CASSCF 0.14596102
f(S2) SA-CASSCF 0.74372017
E(S1) SC-NEVPT2 / eV 4.348
E(S2) SC-NEVPT2 / eV 4.384
E(T1) SC-NEVPT2 / eV 3.33
E(T2) SC-NEVPT2 / eV 4.285
f(S1) SC-NEVPT2 0.125600166
f(S2) SC-NEVPT2 0.496659547

Molecule Identifiers

Property Value
CCDC ID KOLHID
SMILES CC1(C)Nc2cc(ccc2N=C1NC1CCCCC1)C(=O)c1ccccc1
InChI InChI=1S/C23H27N3O/c1-23(2)22(24-18-11-7-4-8-12-18)25-19-14-13-17(15-20(19)26-23)21(27)16-9-5-3-6-10-16/h3,5-6,9-10,13-15,18,26H,4,7-8,11-12H2,1-2H3,(H,24,25)
Molecular Formula C23 H27 N3 O1
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KOLHID&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*