Published April 29, 2026
| Version v1.0
Dataset
Open
AGAXEN
Description
Excited state energies, ORCA output file and optimised ground state geometry of AGAXEN. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(22.9 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:d29d70ef40b5e0007a0a2256e849482f
|
22.9 MB | Download |
|
md5:9184932c8bc306d6043f02d99e6af4ba
|
1.4 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536813017066 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.544 |
| E(S2) SA-CASSCF / eV | 5.399 |
| E(T1) SA-CASSCF / eV | 2.988 |
| E(T2) SA-CASSCF / eV | 4.055 |
| f(S1) SA-CASSCF | 0.000233817 |
| f(S2) SA-CASSCF | 1.198834226 |
| E(S1) SC-NEVPT2 / eV | 3.542 |
| E(S2) SC-NEVPT2 / eV | 3.611 |
| E(T1) SC-NEVPT2 / eV | 2.616 |
| E(T2) SC-NEVPT2 / eV | 3.253 |
| f(S1) SC-NEVPT2 | 0.000182266 |
| f(S2) SC-NEVPT2 | 0.801805296 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AGAXEN |
| SMILES | CC1=C(C#N)C(=O)NC1=Cc1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C13H9N3O3/c1-8-11(7-14)13(17)15-12(8)6-9-2-4-10(5-3-9)16(18)19/h2-6H,1H3,(H,15,17) |
| Molecular Formula | C13 H9 N3 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AGAXEN&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* |