Published April 29, 2026
| Version v1.0
Dataset
Open
SIHBOB
Description
Excited state energies, ORCA output file and optimised ground state geometry of SIHBOB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(10.2 MB)
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|---|---|---|
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md5:fec7293620ffa7c682a77b2f73a2c6a8
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md5:a66bd2b4b6828af49f1764af50b6212e
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892 Bytes | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536807028887 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.635 |
| E(S2) SA-CASSCF / eV | 3.625 |
| E(T1) SA-CASSCF / eV | 2.493 |
| E(T2) SA-CASSCF / eV | 2.543 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 0.825812472 |
| E(S1) SC-NEVPT2 / eV | 1.907 |
| E(S2) SC-NEVPT2 / eV | 3.265 |
| E(T1) SC-NEVPT2 / eV | 1.816 |
| E(T2) SC-NEVPT2 / eV | 2.497 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 0.743921224 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SIHBOB |
| SMILES | O=C1C(=O)C(=C1O- )n+ 1ccccc1 |
| InChI | InChI=1S/C9H5NO3/c11-7-6(8(12)9(7)13)10-4-2-1-3-5-10/h1-5H |
| Molecular Formula | C9 H5 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SIHBOB&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* |