Published April 29, 2026
| Version v1.0
Dataset
Open
SABGAG
Description
Excited state energies, ORCA output file and optimised ground state geometry of SABGAG. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc1kgv62 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.457 |
| E(S2) SA-CASSCF / eV | 5.199 |
| E(T1) SA-CASSCF / eV | 3.563 |
| E(T2) SA-CASSCF / eV | 3.787 |
| f(S1) SA-CASSCF | 1.12e-06 |
| f(S2) SA-CASSCF | 1.189554133 |
| E(S1) SC-NEVPT2 / eV | 3.601 |
| E(S2) SC-NEVPT2 / eV | 3.626 |
| E(T1) SC-NEVPT2 / eV | 3.177 |
| E(T2) SC-NEVPT2 / eV | 3.337 |
| f(S1) SC-NEVPT2 | 9.07e-07 |
| f(S2) SC-NEVPT2 | 0.82395988 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SABGAG |
| SMILES | Oc1c2CCCN3CCCc(cc1C=NNc1ccc(cc1)N(=O)=O)c23 |
| InChI | InChI=1S/C19H20N4O3/c24-19-14(12-20-21-15-5-7-16(8-6-15)23(25)26)11-13-3-1-9-22-10-2-4-17(19)18(13)22/h5-8,11-12,21,24H,1-4,9-10H2 |
| Molecular Formula | C19 H20 N4 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SABGAG&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* |