Published April 29, 2026
| Version v1.0
Dataset
Open
HORMOS
Description
Excited state energies, ORCA output file and optimised ground state geometry of HORMOS. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(70.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4DT01464B (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.019 |
| E(S2) SA-CASSCF / eV | 6.087 |
| E(T1) SA-CASSCF / eV | 4.869 |
| E(T2) SA-CASSCF / eV | 5.088 |
| f(S1) SA-CASSCF | 0.041489009 |
| f(S2) SA-CASSCF | 0.062557243 |
| E(S1) SC-NEVPT2 / eV | 5.077 |
| E(S2) SC-NEVPT2 / eV | 6.16 |
| E(T1) SC-NEVPT2 / eV | 4.937 |
| E(T2) SC-NEVPT2 / eV | 5.294 |
| f(S1) SC-NEVPT2 | 0.041969733 |
| f(S2) SC-NEVPT2 | 0.063311092 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HORMOS |
| SMILES | CCB- (CC)(CC)OC(CN+ 1=CN(C=C1)C(C)(C)C)C(C)(C)C |
| InChI | InChI=1S/C19H39BN2O/c1-10-20(11-2,12-3)23-17(18(4,5)6)15-21-13-14-22(16-21)19(7,8)9/h13-14,16-17H,10-12,15H2,1-9H3 |
| Molecular Formula | C19 H39 B1 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HORMOS&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* |