Published April 29, 2026
| Version v1.0
Dataset
Open
XODBIC
Description
Excited state energies, ORCA output file and optimised ground state geometry of XODBIC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(33.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1080/00397910701873250 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.509 |
| E(S2) SA-CASSCF / eV | 6.18 |
| E(T1) SA-CASSCF / eV | 2.67 |
| E(T2) SA-CASSCF / eV | 4.286 |
| f(S1) SA-CASSCF | 1.101387897 |
| f(S2) SA-CASSCF | 0.056182003 |
| E(S1) SC-NEVPT2 / eV | 3.289 |
| E(S2) SC-NEVPT2 / eV | 4.776 |
| E(T1) SC-NEVPT2 / eV | 2.686 |
| E(T2) SC-NEVPT2 / eV | 3.7 |
| f(S1) SC-NEVPT2 | 0.657630501 |
| f(S2) SC-NEVPT2 | 0.043420995 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XODBIC |
| SMILES | COc1ccc(cc1)C(=O)C=C1Nc2ccccc2OC1=O |
| InChI | InChI=1S/C17H13NO4/c1-21-12-8-6-11(7-9-12)15(19)10-14-17(20)22-16-5-3-2-4-13(16)18-14/h2-10,18H,1H3 |
| Molecular Formula | C17 H13 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XODBIC&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* |