Published April 29, 2026
| Version v1.0
Dataset
Open
SELDOE01
Description
Excited state energies, ORCA output file and optimised ground state geometry of SELDOE01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(65.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C7SC03617E (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.391 |
| E(S2) SA-CASSCF / eV | 2.567 |
| E(T1) SA-CASSCF / eV | 2.321 |
| E(T2) SA-CASSCF / eV | 2.558 |
| f(S1) SA-CASSCF | 0.062545225 |
| f(S2) SA-CASSCF | 0.003208552 |
| E(S1) SC-NEVPT2 / eV | 4.049 |
| E(S2) SC-NEVPT2 / eV | 4.229 |
| E(T1) SC-NEVPT2 / eV | 3.509 |
| E(T2) SC-NEVPT2 / eV | 4.017 |
| f(S1) SC-NEVPT2 | 0.105901571 |
| f(S2) SC-NEVPT2 | 0.005285314 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SELDOE01 |
| SMILES | Cc1cc(C)c(c(C)c1)B- 1(O+ =Cc2ccccc12)c1c(C)cc(C)cc1C |
| InChI | InChI=1S/C25H27BO/c1-16-11-18(3)24(19(4)12-16)26(23-10-8-7-9-22(23)15-27-26)25-20(5)13-17(2)14-21(25)6/h7-15H,1-6H3 |
| Molecular Formula | C25 H27 B1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SELDOE01&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* |