Published April 29, 2026
| Version v1.0
Dataset
Open
HUDXOT
Description
Excited state energies, ORCA output file and optimised ground state geometry of HUDXOT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1080/10426509808045495 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.858 |
| E(S2) SA-CASSCF / eV | 5.516 |
| E(T1) SA-CASSCF / eV | 3.842 |
| E(T2) SA-CASSCF / eV | 4.294 |
| f(S1) SA-CASSCF | 0.047384375 |
| f(S2) SA-CASSCF | 0.056235057 |
| E(S1) SC-NEVPT2 / eV | 4.56 |
| E(S2) SC-NEVPT2 / eV | 4.766 |
| E(T1) SC-NEVPT2 / eV | 3.774 |
| E(T2) SC-NEVPT2 / eV | 4.088 |
| f(S1) SC-NEVPT2 | 0.044482087 |
| f(S2) SC-NEVPT2 | 0.048590158 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HUDXOT |
| SMILES | OP(=O)(O- )C1=NH+ N=Cc2ccccc12 |
| InChI | InChI=1S/C8H7N2O3P/c11-14(12,13)8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H2,11,12,13) |
| Molecular Formula | C8 H7 N2 O3 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HUDXOT&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* |