Published April 29, 2026
| Version v1.0
Dataset
Open
MOYLAN
Description
Excited state energies, ORCA output file and optimised ground state geometry of MOYLAN. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol0257629 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.552 |
| E(S2) SA-CASSCF / eV | 4.997 |
| E(T1) SA-CASSCF / eV | 2.411 |
| E(T2) SA-CASSCF / eV | 2.658 |
| f(S1) SA-CASSCF | 0.002337966 |
| f(S2) SA-CASSCF | 0.477691997 |
| E(S1) SC-NEVPT2 / eV | 2.795 |
| E(S2) SC-NEVPT2 / eV | 3.757 |
| E(T1) SC-NEVPT2 / eV | 2.678 |
| E(T2) SC-NEVPT2 / eV | 3.006 |
| f(S1) SC-NEVPT2 | 0.002560557 |
| f(S2) SC-NEVPT2 | 0.359113955 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MOYLAN |
| SMILES | OC1CCCCC1C(NC(=Se )c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C20H23NOSe/c22-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)21-20(23)16-11-5-2-6-12-16/h1-6,9-12,17-19,22H,7-8,13-14H2,(H,21,23) |
| Molecular Formula | C20 H23 N1 O1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MOYLAN&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* |