Published April 29, 2026
| Version v1.0
Dataset
Open
KUBPOM
Description
Excited state energies, ORCA output file and optimised ground state geometry of KUBPOM. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(15.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo00037a015 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.708 |
| E(S2) SA-CASSCF / eV | 5.234 |
| E(T1) SA-CASSCF / eV | 3.186 |
| E(T2) SA-CASSCF / eV | 3.315 |
| f(S1) SA-CASSCF | 0.002334487 |
| f(S2) SA-CASSCF | 0.613698473 |
| E(S1) SC-NEVPT2 / eV | 4.146 |
| E(S2) SC-NEVPT2 / eV | 4.269 |
| E(T1) SC-NEVPT2 / eV | 3.383 |
| E(T2) SC-NEVPT2 / eV | 3.554 |
| f(S1) SC-NEVPT2 | 0.00260967 |
| f(S2) SC-NEVPT2 | 0.500543222 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KUBPOM |
| SMILES | O=N(=O)N1CCCNC1=C(N(=O)=O)N(=O)=O |
| InChI | InChI=1S/C5H7N5O6/c11-8(12)5(9(13)14)4-6-2-1-3-7(4)10(15)16/h6H,1-3H2 |
| Molecular Formula | C5 H7 N5 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KUBPOM&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* |