Published April 29, 2026
| Version v1.0
Dataset
Open
SEZPUI
Description
Excited state energies, ORCA output file and optimised ground state geometry of SEZPUI. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(38.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270190002645 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.773 |
| E(S2) SA-CASSCF / eV | 5.347 |
| E(T1) SA-CASSCF / eV | 2.875 |
| E(T2) SA-CASSCF / eV | 3.447 |
| f(S1) SA-CASSCF | 3.08e-06 |
| f(S2) SA-CASSCF | 1.23888021 |
| E(S1) SC-NEVPT2 / eV | 3.507 |
| E(S2) SC-NEVPT2 / eV | 3.731 |
| E(T1) SC-NEVPT2 / eV | 2.561 |
| E(T2) SC-NEVPT2 / eV | 3.481 |
| f(S1) SC-NEVPT2 | 3.05e-06 |
| f(S2) SC-NEVPT2 | 0.812706026 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SEZPUI |
| SMILES | CCOC(=O)C(=CC1=CC=C(O1)c1ccc(C)cc1)C(C)=O |
| InChI | InChI=1S/C18H18O4/c1-4-21-18(20)16(13(3)19)11-15-9-10-17(22-15)14-7-5-12(2)6-8-14/h5-11H,4H2,1-3H3 |
| Molecular Formula | C18 H18 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SEZPUI&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* |