Published April 29, 2026
| Version v1.0
Dataset
Open
XIQCEF
Description
Excited state energies, ORCA output file and optimised ground state geometry of XIQCEF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(7.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jm000095f (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.5 |
| E(S2) SA-CASSCF / eV | 8.966 |
| E(T1) SA-CASSCF / eV | 5.213 |
| E(T2) SA-CASSCF / eV | 5.659 |
| f(S1) SA-CASSCF | 0.000626328 |
| f(S2) SA-CASSCF | 0.708453386 |
| E(S1) SC-NEVPT2 / eV | 5.966 |
| E(S2) SC-NEVPT2 / eV | 7.685 |
| E(T1) SC-NEVPT2 / eV | 5.604 |
| E(T2) SC-NEVPT2 / eV | 5.687 |
| f(S1) SC-NEVPT2 | 0.000679382 |
| f(S2) SC-NEVPT2 | 0.607215869 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XIQCEF |
| SMILES | NC(=NH2+ )NNCC(=O)O- |
| InChI | InChI=1S/C3H8N4O2/c4-3(5)7-6-1-2(8)9/h6H,1H2,(H,8,9)(H4,4,5,7) |
| Molecular Formula | C3 H8 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XIQCEF&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* |