Published April 29, 2026
| Version v1.0
Dataset
Open
TULPOF
Description
Excited state energies, ORCA output file and optimised ground state geometry of TULPOF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(15.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1524/zkri.1996.211.12.942 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.304 |
| E(S2) SA-CASSCF / eV | 4.329 |
| E(T1) SA-CASSCF / eV | 2.611 |
| E(T2) SA-CASSCF / eV | 3.102 |
| f(S1) SA-CASSCF | 6.97e-06 |
| f(S2) SA-CASSCF | 0.407837947 |
| E(S1) SC-NEVPT2 / eV | 3.014 |
| E(S2) SC-NEVPT2 / eV | 3.145 |
| E(T1) SC-NEVPT2 / eV | 2.215 |
| E(T2) SC-NEVPT2 / eV | 2.987 |
| f(S1) SC-NEVPT2 | 6.63e-06 |
| f(S2) SC-NEVPT2 | 0.284001022 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TULPOF |
| SMILES | Nc1ccc2C=CC(=O)c3cccc1c23 |
| InChI | InChI=1S/C13H9NO/c14-11-6-4-8-5-7-12(15)10-3-1-2-9(11)13(8)10/h1-7H,14H2 |
| Molecular Formula | C13 H9 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TULPOF&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* |