Published April 29, 2026
| Version v1.0
Dataset
Open
PERNUV01
Description
Excited state energies, ORCA output file and optimised ground state geometry of PERNUV01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(6.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2009.09.045 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.158 |
| E(S2) SA-CASSCF / eV | 6.223 |
| E(T1) SA-CASSCF / eV | 4.972 |
| E(T2) SA-CASSCF / eV | 5.055 |
| f(S1) SA-CASSCF | 0.049242899 |
| f(S2) SA-CASSCF | 0.032367053 |
| E(S1) SC-NEVPT2 / eV | 4.983 |
| E(S2) SC-NEVPT2 / eV | 5.958 |
| E(T1) SC-NEVPT2 / eV | 4.902 |
| E(T2) SC-NEVPT2 / eV | 5.158 |
| f(S1) SC-NEVPT2 | 0.047576145 |
| f(S2) SC-NEVPT2 | 0.030988375 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PERNUV01 |
| SMILES | O=C(O- )CN1C=NH+ C=C1 |
| InChI | InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9) |
| Molecular Formula | C5 H6 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PERNUV01&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* |