Published April 29, 2026
| Version v1.0
Dataset
Open
RETSUG
Description
Excited state energies, ORCA output file and optimised ground state geometry of RETSUG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(52.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/hlca.201200620 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.314 |
| E(S2) SA-CASSCF / eV | 5.225 |
| E(T1) SA-CASSCF / eV | 3.161 |
| E(T2) SA-CASSCF / eV | 3.218 |
| f(S1) SA-CASSCF | 0.0003113 |
| f(S2) SA-CASSCF | 0.365722983 |
| E(S1) SC-NEVPT2 / eV | 3.686 |
| E(S2) SC-NEVPT2 / eV | 4.288 |
| E(T1) SC-NEVPT2 / eV | 3.574 |
| E(T2) SC-NEVPT2 / eV | 3.641 |
| f(S1) SC-NEVPT2 | 0.000346185 |
| f(S2) SC-NEVPT2 | 0.300124648 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RETSUG |
| SMILES | COc1ccc(NC(=Se )NNC(=O)CSC2=NC(=C(C)N2C)C)cc1 |
| InChI | InChI=1S/C16H21N5O2SSe/c1-10-11(2)21(3)16(17-10)24-9-14(22)19-20-15(25)18-12-5-7-13(23-4)8-6-12/h5-8H,9H2,1-4H3,(H,19,22)(H2,18,20,25) |
| Molecular Formula | C16 H21 N5 O2 S1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RETSUG&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* |