Published April 29, 2026
| Version v1.0
Dataset
Open
ASULIJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of ASULIJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536804004210 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.873 |
| E(S2) SA-CASSCF / eV | 5.039 |
| E(T1) SA-CASSCF / eV | 3.578 |
| E(T2) SA-CASSCF / eV | 4.004 |
| f(S1) SA-CASSCF | 0.281662674 |
| f(S2) SA-CASSCF | 0.463490343 |
| E(S1) SC-NEVPT2 / eV | 3.569 |
| E(S2) SC-NEVPT2 / eV | 3.846 |
| E(T1) SC-NEVPT2 / eV | 3.254 |
| E(T2) SC-NEVPT2 / eV | 3.346 |
| f(S1) SC-NEVPT2 | 0.222281592 |
| f(S2) SC-NEVPT2 | 0.328240567 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ASULIJ |
| SMILES | COC(=O)C1=C2C=C(C=CN2C(=C1C(=O)OC)C(=O)c1ccccc1)N(C)C |
| InChI | InChI=1S/C21H20N2O5/c1-22(2)14-10-11-23-15(12-14)16(20(25)27-3)17(21(26)28-4)18(23)19(24)13-8-6-5-7-9-13/h5-12H,1-4H3 |
| Molecular Formula | C21 H20 N2 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ASULIJ&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* |