Published April 29, 2026
| Version v1.0
Dataset
Open
AGIFAZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of AGIFAZ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s10593-013-1270-9 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.422 |
| E(S2) SA-CASSCF / eV | 5.742 |
| E(T1) SA-CASSCF / eV | 2.292 |
| E(T2) SA-CASSCF / eV | 2.531 |
| f(S1) SA-CASSCF | 1.61e-05 |
| f(S2) SA-CASSCF | 0.541926567 |
| E(S1) SC-NEVPT2 / eV | 2.673 |
| E(S2) SC-NEVPT2 / eV | 3.84 |
| E(T1) SC-NEVPT2 / eV | 2.556 |
| E(T2) SC-NEVPT2 / eV | 2.9 |
| f(S1) SC-NEVPT2 | 1.78e-05 |
| f(S2) SC-NEVPT2 | 0.362444283 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AGIFAZ |
| SMILES | CN1CCC2(CC1)C1(CN(CC2(C#N)C2=NCN(CN2C1=Se )c1ccc(C)cc1)c1ccc(C)cc1)C#N |
| InChI | InChI=1S/C30H33N7Se/c1-22-4-8-24(9-5-22)35-18-28(16-31)26-33-20-36(25-10-6-23(2)7-11-25)21-37(26)27(38)29(17-32,19-35)30(28)12-14-34(3)15-13-30/h4-11H,12-15,18-21H2,1-3H3 |
| Molecular Formula | C30 H33 N7 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AGIFAZ&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* |