Published April 29, 2026
| Version v1.0
Dataset
Open
EKAVIV
Description
Excited state energies, ORCA output file and optimised ground state geometry of EKAVIV. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b512854d (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 7.809 |
| E(S2) SA-CASSCF / eV | 8.3 |
| E(T1) SA-CASSCF / eV | 7.016 |
| E(T2) SA-CASSCF / eV | 7.551 |
| f(S1) SA-CASSCF | 0.000632514 |
| f(S2) SA-CASSCF | 0.005982534 |
| E(S1) SC-NEVPT2 / eV | 7.331 |
| E(S2) SC-NEVPT2 / eV | 7.555 |
| E(T1) SC-NEVPT2 / eV | 6.781 |
| E(T2) SC-NEVPT2 / eV | 6.935 |
| f(S1) SC-NEVPT2 | 0.000593767 |
| f(S2) SC-NEVPT2 | 0.005445852 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EKAVIV |
| SMILES | ClP1(=NP2(=NP(=N1)(Cl)OCC1(CO2)COP2(=NP(=NP(=N2)(Cl)Cl)(Cl)OC1)Cl)Cl)Cl |
| InChI | InChI=1S/C5H8Cl8N6O4P6/c6-24(7)14-26(10)18-27(11,15-24)21-2-5(1-20-26)3-22-28(12)16-25(8,9)17-29(13,19-28)23-4-5/h1-4H2 |
| Molecular Formula | C5 H8 Cl8 N6 O4 P6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EKAVIV&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* |