Published April 29, 2026
| Version v1.0
Dataset
Open
MEQPUU
Description
Excited state energies, ORCA output file and optimised ground state geometry of MEQPUU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol062053c (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.614 |
| E(S2) SA-CASSCF / eV | 4.685 |
| E(T1) SA-CASSCF / eV | 2.458 |
| E(T2) SA-CASSCF / eV | 2.595 |
| f(S1) SA-CASSCF | 0.001558037 |
| f(S2) SA-CASSCF | 0.404892539 |
| E(S1) SC-NEVPT2 / eV | 2.599 |
| E(S2) SC-NEVPT2 / eV | 3.777 |
| E(T1) SC-NEVPT2 / eV | 2.477 |
| E(T2) SC-NEVPT2 / eV | 2.702 |
| f(S1) SC-NEVPT2 | 0.001548826 |
| f(S2) SC-NEVPT2 | 0.326471267 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MEQPUU |
| SMILES | Cc1cccc(c1)C(N)=Se |
| InChI | InChI=1S/C8H9NSe/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H2,9,10) |
| Molecular Formula | C8 H9 N1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MEQPUU&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* |