Published April 29, 2026
| Version v1.0
Dataset
Open
SESREQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of SESREQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(33.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s00726-017-2500-8 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.148 |
| E(S2) SA-CASSCF / eV | 5.824 |
| E(T1) SA-CASSCF / eV | 3.311 |
| E(T2) SA-CASSCF / eV | 4.534 |
| f(S1) SA-CASSCF | 0.060199779 |
| f(S2) SA-CASSCF | 1.251854339 |
| E(S1) SC-NEVPT2 / eV | 4.06 |
| E(S2) SC-NEVPT2 / eV | 4.389 |
| E(T1) SC-NEVPT2 / eV | 2.958 |
| E(T2) SC-NEVPT2 / eV | 4.123 |
| f(S1) SC-NEVPT2 | 0.051327923 |
| f(S2) SC-NEVPT2 | 0.872822721 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SESREQ |
| SMILES | CC1=NC(=Cc2ccncc2)C(=O)N1Cc1ccccc1 |
| InChI | InChI=1S/C17H15N3O/c1-13-19-16(11-14-7-9-18-10-8-14)17(21)20(13)12-15-5-3-2-4-6-15/h2-11H,12H2,1H3 |
| Molecular Formula | C17 H15 N3 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SESREQ&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* |