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

JUBVOR

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1002/hlca.19920750427 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 5.336
E(S2) SA-CASSCF / eV 5.785
E(T1) SA-CASSCF / eV 3.733
E(T2) SA-CASSCF / eV 4.557
f(S1) SA-CASSCF 0.431560011
f(S2) SA-CASSCF 0.006198679
E(S1) SC-NEVPT2 / eV 4.363
E(S2) SC-NEVPT2 / eV 5.186
E(T1) SC-NEVPT2 / eV 3.345
E(T2) SC-NEVPT2 / eV 4.471
f(S1) SC-NEVPT2 0.352915774
f(S2) SC-NEVPT2 0.005556305

Molecule Identifiers

Property Value
CCDC ID JUBVOR
SMILES OCC1OC(CC1O)N1C(=O)NC(=O)C2=C1N=C(c1ccccc1)C(=N2)c1ccccc1
InChI InChI=1S/C23H20N4O5/c28-12-16-15(29)11-17(32-16)27-21-20(22(30)26-23(27)31)24-18(13-7-3-1-4-8-13)19(25-21)14-9-5-2-6-10-14/h1-10,15-17,28-29H,11-12H2,(H,26,30,31)
Molecular Formula C23 H20 N4 O5
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JUBVOR&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*