Published April 29, 2026
| Version v1.0
Dataset
Open
VUQTEI
Description
Excited state energies, ORCA output file and optimised ground state geometry of VUQTEI. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(26.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.joc.5b01780 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.753 |
| E(S2) SA-CASSCF / eV | 5.532 |
| E(T1) SA-CASSCF / eV | 3.562 |
| E(T2) SA-CASSCF / eV | 3.734 |
| f(S1) SA-CASSCF | 0.438070113 |
| f(S2) SA-CASSCF | 1.739246177 |
| E(S1) SC-NEVPT2 / eV | 3.841 |
| E(S2) SC-NEVPT2 / eV | 4.023 |
| E(T1) SC-NEVPT2 / eV | 3.159 |
| E(T2) SC-NEVPT2 / eV | 3.175 |
| f(S1) SC-NEVPT2 | 0.354021248 |
| f(S2) SC-NEVPT2 | 1.264834662 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VUQTEI |
| SMILES | Nc1ccccc1C(=O)C=CC#Cc1ccccc1 |
| InChI | InChI=1S/C17H13NO/c18-16-12-6-5-11-15(16)17(19)13-7-4-10-14-8-2-1-3-9-14/h1-3,5-9,11-13H,18H2 |
| Molecular Formula | C17 H13 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VUQTEI&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* |