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

DEVMUP

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1002/chem.201704314 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 3.982
E(S2) SA-CASSCF / eV 4.336
E(T1) SA-CASSCF / eV 1.808
E(T2) SA-CASSCF / eV 3.433
f(S1) SA-CASSCF 0.654315456
f(S2) SA-CASSCF 0.264589318
E(S1) SC-NEVPT2 / eV 2.657
E(S2) SC-NEVPT2 / eV 2.736
E(T1) SC-NEVPT2 / eV 1.633
E(T2) SC-NEVPT2 / eV 3.145
f(S1) SC-NEVPT2 0.436475736
f(S2) SC-NEVPT2 0.166926707

Molecule Identifiers

Property Value
CCDC ID DEVMUP
SMILES CC(C)(C)c1ccc(cc1)C(=C=C=C1c2cc3ccccc3cc2C(=O)c2cc3ccccc3cc12)c1ccc(cc1)C(C)(C)C
InChI InChI=1S/C45H38O/c1-44(2,3)35-19-15-29(16-20-35)37(30-17-21-36(22-18-30)45(4,5)6)23-24-38-39-25-31-11-7-9-13-33(31)27-41(39)43(46)42-28-34-14-10-8-12-32(34)26-40(38)42/h7-22,25-28H,1-6H3
Molecular Formula C45 H38 O1
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DEVMUP&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*