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

VIMMUB

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1039/C3OB41216D (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 2.484
E(S2) SA-CASSCF / eV 4.954
E(T1) SA-CASSCF / eV 2.338
E(T2) SA-CASSCF / eV 2.632
f(S1) SA-CASSCF 0.001371663
f(S2) SA-CASSCF 0.558016242
E(S1) SC-NEVPT2 / eV 2.547
E(S2) SC-NEVPT2 / eV 3.779
E(T1) SC-NEVPT2 / eV 2.421
E(T2) SC-NEVPT2 / eV 2.8
f(S1) SC-NEVPT2 0.001405897
f(S2) SC-NEVPT2 0.425653874

Molecule Identifiers

Property Value
CCDC ID VIMMUB
SMILES O=C(N1CCCc2ccc3CCCN(C(=Se )c4ccccc4)c3c12)c1ccccc1
InChI InChI=1S/C26H24N2OSe/c29-25(21-9-3-1-4-10-21)27-17-7-13-19-15-16-20-14-8-18-28(24(20)23(19)27)26(30)22-11-5-2-6-12-22/h1-6,9-12,15-16H,7-8,13-14,17-18H2
Molecular Formula C26 H24 N2 O1 Se1
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VIMMUB&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*