Published April 29, 2026
| Version v1.0
Dataset
Open
YASRAM
Description
Excited state energies, ORCA output file and optimised ground state geometry of YASRAM. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270105009844 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.078 |
| E(S2) SA-CASSCF / eV | 5.181 |
| E(T1) SA-CASSCF / eV | 2.902 |
| E(T2) SA-CASSCF / eV | 3.128 |
| f(S1) SA-CASSCF | 0.00342359 |
| f(S2) SA-CASSCF | 0.188949718 |
| E(S1) SC-NEVPT2 / eV | 3.031 |
| E(S2) SC-NEVPT2 / eV | 4.085 |
| E(T1) SC-NEVPT2 / eV | 2.906 |
| E(T2) SC-NEVPT2 / eV | 3.175 |
| f(S1) SC-NEVPT2 | 0.003371683 |
| f(S2) SC-NEVPT2 | 0.148968345 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YASRAM |
| SMILES | O=C(N1CCCN(C(=O)c2ccccc2)C1=S)c1ccccc1 |
| InChI | InChI=1S/C18H16N2O2S/c21-16(14-8-3-1-4-9-14)19-12-7-13-20(18(19)23)17(22)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2 |
| Molecular Formula | C18 H16 N2 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YASRAM&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* |