Published April 29, 2026
| Version v1.0
Dataset
Open
PUSMEW
Description
Excited state energies, ORCA output file and optimised ground state geometry of PUSMEW. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-0029-1217069 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.313 |
| E(S2) SA-CASSCF / eV | 4.491 |
| E(T1) SA-CASSCF / eV | 2.736 |
| E(T2) SA-CASSCF / eV | 3.717 |
| f(S1) SA-CASSCF | 0.158402721 |
| f(S2) SA-CASSCF | 1.108994352 |
| E(S1) SC-NEVPT2 / eV | 3.514 |
| E(S2) SC-NEVPT2 / eV | 3.532 |
| E(T1) SC-NEVPT2 / eV | 2.663 |
| E(T2) SC-NEVPT2 / eV | 3.255 |
| f(S1) SC-NEVPT2 | 0.129042239 |
| f(S2) SC-NEVPT2 | 0.872084155 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PUSMEW |
| SMILES | O=CC1=CC2=Cc3ccccc3N2C1c1ccccc1 |
| InChI | InChI=1S/C18H13NO/c20-12-15-11-16-10-14-8-4-5-9-17(14)19(16)18(15)13-6-2-1-3-7-13/h1-12,18H |
| Molecular Formula | C18 H13 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PUSMEW&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* |