Published April 29, 2026
| Version v1.0
Dataset
Open
XIFGOK
Description
Excited state energies, ORCA output file and optimised ground state geometry of XIFGOK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(36.2 MB)
| Name | Size | Download all |
|---|---|---|
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md5:fcfa910cbb9a7e76a7d76158e59dc2e9
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md5:4544c6fa02fb779ad241fb5657250119
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Additional details
Related works
- Is supplement to
- Journal article: 10.1080/00958972.2012.757762 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.95 |
| E(S2) SA-CASSCF / eV | 5.357 |
| E(T1) SA-CASSCF / eV | 2.588 |
| E(T2) SA-CASSCF / eV | 3.6 |
| f(S1) SA-CASSCF | 0.393644168 |
| f(S2) SA-CASSCF | 0.370972123 |
| E(S1) SC-NEVPT2 / eV | 3.732 |
| E(S2) SC-NEVPT2 / eV | 4.47 |
| E(T1) SC-NEVPT2 / eV | 2.456 |
| E(T2) SC-NEVPT2 / eV | 3.393 |
| f(S1) SC-NEVPT2 | 0.296772138 |
| f(S2) SC-NEVPT2 | 0.309559134 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XIFGOK |
| SMILES | NC(=S)NN=C(C=Cc1ccc(cc1)N(=O)=O)c1ccccn1 |
| InChI | InChI=1S/C15H13N5O2S/c16-15(23)19-18-14(13-3-1-2-10-17-13)9-6-11-4-7-12(8-5-11)20(21)22/h1-10H,(H3,16,19,23) |
| Molecular Formula | C15 H13 N5 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XIFGOK&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* |