Published April 29, 2026
| Version v1.0
Dataset
Open
BIXSAC10
Description
Excited state energies, ORCA output file and optimised ground state geometry of BIXSAC10. Full dataset available here: BenchmarkSet1500.csv.
Files
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(102.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1139/v82-386 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.876 |
| E(S2) SA-CASSCF / eV | 5.703 |
| E(T1) SA-CASSCF / eV | 2.522 |
| E(T2) SA-CASSCF / eV | 4.026 |
| f(S1) SA-CASSCF | 0.031221196 |
| f(S2) SA-CASSCF | 0.395181738 |
| E(S1) SC-NEVPT2 / eV | 3.598 |
| E(S2) SC-NEVPT2 / eV | 4.482 |
| E(T1) SC-NEVPT2 / eV | 2.464 |
| E(T2) SC-NEVPT2 / eV | 3.987 |
| f(S1) SC-NEVPT2 | 0.028698851 |
| f(S2) SC-NEVPT2 | 0.24927763 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BIXSAC10 |
| SMILES | COc1ccc(cc1OC)C(CN1CCN(CC1)C1=CC=CC=CC1=O)OC(=O)c1ccc(Br)cc1 |
| InChI | InChI=1S/C28H29BrN2O5/c1-34-25-13-10-21(18-26(25)35-2)27(36-28(33)20-8-11-22(29)12-9-20)19-30-14-16-31(17-15-30)23-6-4-3-5-7-24(23)32/h3-13,18,27H,14-17,19H2,1-2H3 |
| Molecular Formula | C28 H29 Br1 N2 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BIXSAC10&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* |