Published April 29, 2026
| Version v1.0
Dataset
Open
HECGAX
Description
Excited state energies, ORCA output file and optimised ground state geometry of HECGAX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(18.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270193012375 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.417 |
| E(S2) SA-CASSCF / eV | 4.997 |
| E(T1) SA-CASSCF / eV | 3.311 |
| E(T2) SA-CASSCF / eV | 4.041 |
| f(S1) SA-CASSCF | 0.003435956 |
| f(S2) SA-CASSCF | 0.729339052 |
| E(S1) SC-NEVPT2 / eV | 3.732 |
| E(S2) SC-NEVPT2 / eV | 4.031 |
| E(T1) SC-NEVPT2 / eV | 3.269 |
| E(T2) SC-NEVPT2 / eV | 3.449 |
| f(S1) SC-NEVPT2 | 0.002903057 |
| f(S2) SC-NEVPT2 | 0.588268812 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HECGAX |
| SMILES | CN1C(=CN=C1c1ccc(N)cc1)N(=O)=O |
| InChI | InChI=1S/C10H10N4O2/c1-13-9(14(15)16)6-12-10(13)7-2-4-8(11)5-3-7/h2-6H,11H2,1H3 |
| Molecular Formula | C10 H10 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HECGAX&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* |