Published April 29, 2026
| Version v1.0
Dataset
Open
BULTIO
Description
Excited state energies, ORCA output file and optimised ground state geometry of BULTIO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(27.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.mencom.2020.03.035 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.761 |
| E(S2) SA-CASSCF / eV | 5.837 |
| E(T1) SA-CASSCF / eV | 3.052 |
| E(T2) SA-CASSCF / eV | 4.063 |
| f(S1) SA-CASSCF | 0.085559756 |
| f(S2) SA-CASSCF | 0.317878076 |
| E(S1) SC-NEVPT2 / eV | 5.01 |
| E(S2) SC-NEVPT2 / eV | 5.105 |
| E(T1) SC-NEVPT2 / eV | 3.006 |
| E(T2) SC-NEVPT2 / eV | 4.08 |
| f(S1) SC-NEVPT2 | 0.075822253 |
| f(S2) SC-NEVPT2 | 0.272879046 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BULTIO |
| SMILES | CC1=CC2=C(C=C3C(Oc4ccccc4C3=O)O2)C(=O)O1 |
| InChI | InChI=1S/C16H10O5/c1-8-6-13-10(15(18)19-8)7-11-14(17)9-4-2-3-5-12(9)20-16(11)21-13/h2-7,16H,1H3 |
| Molecular Formula | C16 H10 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BULTIO&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* |