Published April 29, 2026
| Version v1.0
Dataset
Open
UVALAG
Description
Excited state energies, ORCA output file and optimised ground state geometry of UVALAG. Full dataset available here: BenchmarkSet1500.csv.
Files
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(139.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1038/ncomms12704 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.674 |
| E(S2) SA-CASSCF / eV | 5.24 |
| E(T1) SA-CASSCF / eV | 2.991 |
| E(T2) SA-CASSCF / eV | 3.738 |
| f(S1) SA-CASSCF | 0.003979369 |
| f(S2) SA-CASSCF | 0.928158806 |
| E(S1) SC-NEVPT2 / eV | 3.134 |
| E(S2) SC-NEVPT2 / eV | 3.371 |
| E(T1) SC-NEVPT2 / eV | 2.84 |
| E(T2) SC-NEVPT2 / eV | 3.272 |
| f(S1) SC-NEVPT2 | 0.002870168 |
| f(S2) SC-NEVPT2 | 0.55504295 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UVALAG |
| SMILES | c1ccc2c(c1)c1ccccc1c1c3ccc4c5c6ccccc6c6ccccc6c5c5ccccc5c4c3c3ccccc3c21 |
| InChI | InChI=1S/C46H26/c1-5-17-31-27(13-1)29-15-3-7-19-33(29)43-39-25-26-40-44-34-20-8-4-16-30(34)28-14-2-6-18-32(28)42(44)36-22-10-12-24-38(36)46(40)45(39)37-23-11-9-21-35(37)41(31)43/h1-26H |
| Molecular Formula | C46 H26 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UVALAG&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* |