Published April 29, 2026
| Version v1.0
Dataset
Open
TUXCUK
Description
Excited state energies, ORCA output file and optimised ground state geometry of TUXCUK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(123.3 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:2496885094b6efb03668ae8a4fc7960c
|
123.3 MB | Download |
|
md5:c619d854b16b392b50faf3418c1e88a6
|
3.5 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc6xxss (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.592 |
| E(S2) SA-CASSCF / eV | 4.067 |
| E(T1) SA-CASSCF / eV | 1.756 |
| E(T2) SA-CASSCF / eV | 3.111 |
| f(S1) SA-CASSCF | 0.933740134 |
| f(S2) SA-CASSCF | 0.000476278 |
| E(S1) SC-NEVPT2 / eV | 2.333 |
| E(S2) SC-NEVPT2 / eV | 2.682 |
| E(T1) SC-NEVPT2 / eV | 1.501 |
| E(T2) SC-NEVPT2 / eV | 2.213 |
| f(S1) SC-NEVPT2 | 0.606382782 |
| f(S2) SC-NEVPT2 | 0.000314069 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TUXCUK |
| SMILES | CCOc1c2ccccc2c(c2ccccc12)C1=C2C=CC(C=C2Oc2ccccc12)=C1C(=O)CC(C)(C)CC1=O |
| InChI | InChI=1S/C37H30O4/c1-4-40-36-25-13-7-5-11-23(25)34(24-12-6-8-14-26(24)36)35-27-15-9-10-16-31(27)41-32-19-22(17-18-28(32)35)33-29(38)20-37(2,3)21-30(33)39/h5-19H,4,20-21H2,1-3H3 |
| Molecular Formula | C37 H30 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TUXCUK&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* |