Published April 29, 2026
| Version v1.0
Dataset
Open
AGAQAC
Description
Excited state energies, ORCA output file and optimised ground state geometry of AGAQAC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(47.1 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:f01c335ba9c841d39e96d93d9dcd2512
|
47.1 MB | Download |
|
md5:7e872702d192ae8fa6c840944629cecc
|
2.2 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536813016474 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.88 |
| E(S2) SA-CASSCF / eV | 5.049 |
| E(T1) SA-CASSCF / eV | 2.67 |
| E(T2) SA-CASSCF / eV | 3.867 |
| f(S1) SA-CASSCF | 0.673798282 |
| f(S2) SA-CASSCF | 0.035244171 |
| E(S1) SC-NEVPT2 / eV | 3.674 |
| E(S2) SC-NEVPT2 / eV | 4.498 |
| E(T1) SC-NEVPT2 / eV | 2.605 |
| E(T2) SC-NEVPT2 / eV | 3.724 |
| f(S1) SC-NEVPT2 | 0.507329469 |
| f(S2) SC-NEVPT2 | 0.031401208 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AGAQAC |
| SMILES | CCOC(=O)C1=C(SC2=C1CCN(C)C2)N=Cc1ccccc1O |
| InChI | InChI=1S/C18H20N2O3S/c1-3-23-18(22)16-13-8-9-20(2)11-15(13)24-17(16)19-10-12-6-4-5-7-14(12)21/h4-7,10,21H,3,8-9,11H2,1-2H3 |
| Molecular Formula | C18 H20 N2 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AGAQAC&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* |