Published April 29, 2026
| Version v1.0
Dataset
Open
BEJGUV
Description
Excited state energies, ORCA output file and optimised ground state geometry of BEJGUV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(48.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s11030-017-9740-0 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.153 |
| E(S2) SA-CASSCF / eV | 6.691 |
| E(T1) SA-CASSCF / eV | 3.177 |
| E(T2) SA-CASSCF / eV | 4.193 |
| f(S1) SA-CASSCF | 0.500721792 |
| f(S2) SA-CASSCF | 0.237680069 |
| E(S1) SC-NEVPT2 / eV | 3.828 |
| E(S2) SC-NEVPT2 / eV | 5.785 |
| E(T1) SC-NEVPT2 / eV | 3.064 |
| E(T2) SC-NEVPT2 / eV | 4.211 |
| f(S1) SC-NEVPT2 | 0.371978017 |
| f(S2) SC-NEVPT2 | 0.205502119 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BEJGUV |
| SMILES | CC(C)(C)C1=C(SC(=N1)NN=Cc1ccccc1N(=O)=O)N1C=NC=N1 |
| InChI | InChI=1S/C16H17N7O2S/c1-16(2,3)13-14(22-10-17-9-19-22)26-15(20-13)21-18-8-11-6-4-5-7-12(11)23(24)25/h4-10H,1-3H3,(H,20,21) |
| Molecular Formula | C16 H17 N7 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BEJGUV&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* |