Published April 29, 2026
| Version v1.0
Dataset
Open
BEQYUT
Description
Excited state energies, ORCA output file and optimised ground state geometry of BEQYUT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(145.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C3SC50585E (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.136 |
| E(S2) SA-CASSCF / eV | 4.214 |
| E(T1) SA-CASSCF / eV | 2.261 |
| E(T2) SA-CASSCF / eV | 2.73 |
| f(S1) SA-CASSCF | 2.79e-05 |
| f(S2) SA-CASSCF | 0.595301925 |
| E(S1) SC-NEVPT2 / eV | 2.152 |
| E(S2) SC-NEVPT2 / eV | 2.48 |
| E(T1) SC-NEVPT2 / eV | 1.735 |
| E(T2) SC-NEVPT2 / eV | 1.986 |
| f(S1) SC-NEVPT2 | 1.92e-05 |
| f(S2) SC-NEVPT2 | 0.350297988 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BEQYUT |
| SMILES | COc1cc(OC)cc(c1)C1=C2c3cc(OC)cc(OC)c3C(=C2c2cc(OC)cc(OC)c12)c1cc(OC)cc(OC)c1 |
| InChI | InChI=1S/C36H34O8/c1-37-21-9-19(10-22(13-21)38-2)31-33-27(15-25(41-5)17-29(33)43-7)36-32(20-11-23(39-3)14-24(12-20)40-4)34-28(35(31)36)16-26(42-6)18-30(34)44-8/h9-18H,1-8H3 |
| Molecular Formula | C36 H34 O8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BEQYUT&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* |