Published April 29, 2026
| Version v1.0
Dataset
Open
SESQUF
Description
Excited state energies, ORCA output file and optimised ground state geometry of SESQUF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(28.7 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 | 5.141 |
| E(S2) SA-CASSCF / eV | 5.831 |
| E(T1) SA-CASSCF / eV | 3.324 |
| E(T2) SA-CASSCF / eV | 4.534 |
| f(S1) SA-CASSCF | 0.060980055 |
| f(S2) SA-CASSCF | 1.324585496 |
| E(S1) SC-NEVPT2 / eV | 4.071 |
| E(S2) SC-NEVPT2 / eV | 4.387 |
| E(T1) SC-NEVPT2 / eV | 2.975 |
| E(T2) SC-NEVPT2 / eV | 4.12 |
| f(S1) SC-NEVPT2 | 0.052036972 |
| f(S2) SC-NEVPT2 | 0.924918149 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SESQUF |
| SMILES | CC1=NC(=Cc2ccncc2)C(=O)N1c1ccccc1 |
| InChI | InChI=1S/C16H13N3O/c1-12-18-15(11-13-7-9-17-10-8-13)16(20)19(12)14-5-3-2-4-6-14/h2-11H,1H3 |
| Molecular Formula | C16 H13 N3 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SESQUF&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* |