Published April 29, 2026
| Version v1.0
Dataset
Open
FASPOE
Description
Excited state energies, ORCA output file and optimised ground state geometry of FASPOE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(76.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/p19870000137 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.176 |
| E(S2) SA-CASSCF / eV | 6.04 |
| E(T1) SA-CASSCF / eV | 3.486 |
| E(T2) SA-CASSCF / eV | 3.899 |
| f(S1) SA-CASSCF | 0.05715283 |
| f(S2) SA-CASSCF | 0.269831982 |
| E(S1) SC-NEVPT2 / eV | 4.177 |
| E(S2) SC-NEVPT2 / eV | 4.678 |
| E(T1) SC-NEVPT2 / eV | 3.722 |
| E(T2) SC-NEVPT2 / eV | 3.744 |
| f(S1) SC-NEVPT2 | 0.057167977 |
| f(S2) SC-NEVPT2 | 0.208975816 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FASPOE |
| SMILES | CCOC(=O)C12CCCC(C1CC=NNc1ccc(cc1N(=O)=O)N(=O)=O)C(=CC2)C |
| InChI | InChI=1S/C21H26N4O6/c1-3-31-20(26)21-10-4-5-16(14(2)8-11-21)17(21)9-12-22-23-18-7-6-15(24(27)28)13-19(18)25(29)30/h6-8,12-13,16-17,23H,3-5,9-11H2,1-2H3 |
| Molecular Formula | C21 H26 N4 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FASPOE&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* |