Published April 29, 2026
| Version v1.0
Dataset
Open
UZUMIN
Description
Excited state energies, ORCA output file and optimised ground state geometry of UZUMIN. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/ccdc.csd.ccp2z90 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.104 |
| E(S2) SA-CASSCF / eV | 5.628 |
| E(T1) SA-CASSCF / eV | 2.785 |
| E(T2) SA-CASSCF / eV | 3.883 |
| f(S1) SA-CASSCF | 0.883966817 |
| f(S2) SA-CASSCF | 0.465136651 |
| E(S1) SC-NEVPT2 / eV | 4.118 |
| E(S2) SC-NEVPT2 / eV | 4.914 |
| E(T1) SC-NEVPT2 / eV | 2.718 |
| E(T2) SC-NEVPT2 / eV | 3.891 |
| f(S1) SC-NEVPT2 | 0.713217937 |
| f(S2) SC-NEVPT2 | 0.406069056 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UZUMIN |
| SMILES | CC(=O)C1=C(C)OC(=C1)C=C(Cl)C=Nc1ccccc1 |
| InChI | InChI=1S/C16H14ClNO2/c1-11(19)16-9-15(20-12(16)2)8-13(17)10-18-14-6-4-3-5-7-14/h3-10H,1-2H3 |
| Molecular Formula | C16 H14 Cl1 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UZUMIN&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* |