Published April 29, 2026
| Version v1.0
Dataset
Open
XODFAX
Description
Excited state energies, ORCA output file and optimised ground state geometry of XODFAX. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1524/ncrs.2002.217.jg.43 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.296 |
| E(S2) SA-CASSCF / eV | 4.415 |
| E(T1) SA-CASSCF / eV | 1.852 |
| E(T2) SA-CASSCF / eV | 3.501 |
| f(S1) SA-CASSCF | 1.1e-08 |
| f(S2) SA-CASSCF | 1.467726085 |
| E(S1) SC-NEVPT2 / eV | 2.429 |
| E(S2) SC-NEVPT2 / eV | 3.867 |
| E(T1) SC-NEVPT2 / eV | 1.723 |
| E(T2) SC-NEVPT2 / eV | 3.347 |
| f(S1) SC-NEVPT2 | 1e-08 |
| f(S2) SC-NEVPT2 | 0.807489466 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XODFAX |
| SMILES | O=C1NC(=C2C(=O)NC(=C12)c1ccc(cc1)c1ccccc1)c1ccc(cc1)c1ccccc1 |
| InChI | InChI=1S/C30H20N2O2/c33-29-25-26(28(32-29)24-17-13-22(14-18-24)20-9-5-2-6-10-20)30(34)31-27(25)23-15-11-21(12-16-23)19-7-3-1-4-8-19/h1-18H,(H,31,34)(H,32,33) |
| Molecular Formula | C30 H20 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XODFAX&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* |