Published April 29, 2026
| Version v1.0
Dataset
Open
ALAYOB
Description
Excited state energies, ORCA output file and optimised ground state geometry of ALAYOB. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.2116/analsci.19.1093 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.896 |
| E(S2) SA-CASSCF / eV | 6.124 |
| E(T1) SA-CASSCF / eV | 4.281 |
| E(T2) SA-CASSCF / eV | 4.296 |
| f(S1) SA-CASSCF | 0.029427717 |
| f(S2) SA-CASSCF | 0.011369483 |
| E(S1) SC-NEVPT2 / eV | 5.485 |
| E(S2) SC-NEVPT2 / eV | 5.804 |
| E(T1) SC-NEVPT2 / eV | 4.255 |
| E(T2) SC-NEVPT2 / eV | 4.269 |
| f(S1) SC-NEVPT2 | 0.027375708 |
| f(S2) SC-NEVPT2 | 0.01077513 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ALAYOB |
| SMILES | CN(C)c1ccc(CN2CCCCN(Cc3ccc(cc3)N(C)C)C2=Se )cc1 |
| InChI | InChI=1S/C23H32N4Se/c1-24(2)21-11-7-19(8-12-21)17-26-15-5-6-16-27(23(26)28)18-20-9-13-22(14-10-20)25(3)4/h7-14H,5-6,15-18H2,1-4H3 |
| Molecular Formula | C23 H32 N4 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ALAYOB&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* |