Published April 29, 2026
| Version v1.0
Dataset
Open
BUHLUM
Description
Excited state energies, ORCA output file and optimised ground state geometry of BUHLUM. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1071/CH09359 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.066 |
| E(S2) SA-CASSCF / eV | 5.817 |
| E(T1) SA-CASSCF / eV | 3.433 |
| E(T2) SA-CASSCF / eV | 4.031 |
| f(S1) SA-CASSCF | 0.000241991 |
| f(S2) SA-CASSCF | 0.057490775 |
| E(S1) SC-NEVPT2 / eV | 3.218 |
| E(S2) SC-NEVPT2 / eV | 4.561 |
| E(T1) SC-NEVPT2 / eV | 3.204 |
| E(T2) SC-NEVPT2 / eV | 3.388 |
| f(S1) SC-NEVPT2 | 0.000191556 |
| f(S2) SC-NEVPT2 | 0.04507553 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BUHLUM |
| SMILES | CC(C)(C)NC(NC(C)(C)C)=C1C(=O)ON=C1c1ccccc1 |
| InChI | InChI=1S/C18H25N3O2/c1-17(2,3)19-15(20-18(4,5)6)13-14(21-23-16(13)22)12-10-8-7-9-11-12/h7-11,19-20H,1-6H3 |
| Molecular Formula | C18 H25 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BUHLUM&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* |