Published April 29, 2026
| Version v1.0
Dataset
Open
TERXUJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of TERXUJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270196011808 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.221 |
| E(S2) SA-CASSCF / eV | 5.304 |
| E(T1) SA-CASSCF / eV | 3.429 |
| E(T2) SA-CASSCF / eV | 3.599 |
| f(S1) SA-CASSCF | 0.013361949 |
| f(S2) SA-CASSCF | 0.303844408 |
| E(S1) SC-NEVPT2 / eV | 3.276 |
| E(S2) SC-NEVPT2 / eV | 3.62 |
| E(T1) SC-NEVPT2 / eV | 2.314 |
| E(T2) SC-NEVPT2 / eV | 2.423 |
| f(S1) SC-NEVPT2 | 0.008384438 |
| f(S2) SC-NEVPT2 | 0.207385722 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TERXUJ |
| SMILES | C1COCCN(CCOCCOCCN(CCO1)Cc1ccc2ccc3cccc4ccc1c2c34)Cc1ccc2ccc3cccc4ccc1c2c34 |
| InChI | InChI=1S/C46H46N2O4/c1-3-33-7-9-37-11-13-39(41-17-15-35(5-1)43(33)45(37)41)31-47-19-23-49-27-29-51-25-21-48(22-26-52-30-28-50-24-20-47)32-40-14-12-38-10-8-34-4-2-6-36-16-18-42(40)46(38)44(34)36/h1-18H,19-32H2 |
| Molecular Formula | C46 H46 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TERXUJ&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* |