Published April 29, 2026
| Version v1.0
Dataset
Open
RETSOA
Description
Excited state energies, ORCA output file and optimised ground state geometry of RETSOA. Full dataset available here: BenchmarkSet1500.csv.
Files
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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 | 3.26 |
| E(S2) SA-CASSCF / eV | 5.059 |
| E(T1) SA-CASSCF / eV | 3.145 |
| E(T2) SA-CASSCF / eV | 3.168 |
| f(S1) SA-CASSCF | 0.000101128 |
| f(S2) SA-CASSCF | 0.398800968 |
| E(S1) SC-NEVPT2 / eV | 3.55 |
| E(S2) SC-NEVPT2 / eV | 4.169 |
| E(T1) SC-NEVPT2 / eV | 3.477 |
| E(T2) SC-NEVPT2 / eV | 3.524 |
| f(S1) SC-NEVPT2 | 0.000110118 |
| f(S2) SC-NEVPT2 | 0.328682593 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RETSOA |
| SMILES | COc1ccc(NC(=Se )NNC(=O)CSC2=NC(=C(C)N2C)c2ccccc2)cc1 |
| InChI | InChI=1S/C21H23N5O2SSe/c1-14-19(15-7-5-4-6-8-15)23-21(26(14)2)29-13-18(27)24-25-20(30)22-16-9-11-17(28-3)12-10-16/h4-12H,13H2,1-3H3,(H,24,27)(H2,22,25,30) |
| Molecular Formula | C21 H23 N5 O2 S1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RETSOA&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* |