Published April 29, 2026
| Version v1.0
Dataset
Open
DEMYUS
Description
Excited state energies, ORCA output file and optimised ground state geometry of DEMYUS. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(80.3 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:9208fbc0a9a3be4401afcd17de107340
|
80.3 MB | Download |
|
md5:ca39b8bebee0fe01edd60836c882752b
|
2.7 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/slct.201701211 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.44 |
| E(S2) SA-CASSCF / eV | 4.831 |
| E(T1) SA-CASSCF / eV | 2.493 |
| E(T2) SA-CASSCF / eV | 3.531 |
| f(S1) SA-CASSCF | 3.687864695 |
| f(S2) SA-CASSCF | 0.021740305 |
| E(S1) SC-NEVPT2 / eV | 2.897 |
| E(S2) SC-NEVPT2 / eV | 4.202 |
| E(T1) SC-NEVPT2 / eV | 2.372 |
| E(T2) SC-NEVPT2 / eV | 3.148 |
| f(S1) SC-NEVPT2 | 2.406372718 |
| f(S2) SC-NEVPT2 | 0.018908636 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DEMYUS |
| SMILES | CN(C)c1ccc(cc1)C#CC1=CC2=C(S1)C1=C(S2)C=C(S1)C#Cc1ccc(cc1)N(C)C |
| InChI | InChI=1S/C28H22N2S3/c1-29(2)21-11-5-19(6-12-21)9-15-23-17-25-27(31-23)28-26(33-25)18-24(32-28)16-10-20-7-13-22(14-8-20)30(3)4/h5-8,11-14,17-18H,1-4H3 |
| Molecular Formula | C28 H22 N2 S3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DEMYUS&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* |