Published April 29, 2026
| Version v1.0
Dataset
Open
OLAPOG
Description
Excited state energies, ORCA output file and optimised ground state geometry of OLAPOG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1070/MC2003v013n04ABEH001792 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.794 |
| E(S2) SA-CASSCF / eV | 5.523 |
| E(T1) SA-CASSCF / eV | 2.901 |
| E(T2) SA-CASSCF / eV | 4.625 |
| f(S1) SA-CASSCF | 0.905400887 |
| f(S2) SA-CASSCF | 0.237588624 |
| E(S1) SC-NEVPT2 / eV | 3.435 |
| E(S2) SC-NEVPT2 / eV | 4.634 |
| E(T1) SC-NEVPT2 / eV | 2.74 |
| E(T2) SC-NEVPT2 / eV | 4.282 |
| f(S1) SC-NEVPT2 | 0.648802786 |
| f(S2) SC-NEVPT2 | 0.199381993 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OLAPOG |
| SMILES | CCOC(=O)NC1=NC(=NS1)C(=NNc1c(C)cc(C)cc1C)N(=O)=O |
| InChI | InChI=1S/C15H18N6O4S/c1-5-25-15(22)17-14-16-12(20-26-14)13(21(23)24)19-18-11-9(3)6-8(2)7-10(11)4/h6-7,18H,5H2,1-4H3,(H,16,17,20,22) |
| Molecular Formula | C15 H18 N6 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OLAPOG&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* |