Published April 29, 2026
| Version v1.0
Dataset
Open
NORVEX
Description
Excited state energies, ORCA output file and optimised ground state geometry of NORVEX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(57.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4CE01708K (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.879 |
| E(S2) SA-CASSCF / eV | 5.156 |
| E(T1) SA-CASSCF / eV | 2.477 |
| E(T2) SA-CASSCF / eV | 3.801 |
| f(S1) SA-CASSCF | 1.884636955 |
| f(S2) SA-CASSCF | 0.295212475 |
| E(S1) SC-NEVPT2 / eV | 3.122 |
| E(S2) SC-NEVPT2 / eV | 4.422 |
| E(T1) SC-NEVPT2 / eV | 2.183 |
| E(T2) SC-NEVPT2 / eV | 3.697 |
| f(S1) SC-NEVPT2 | 1.205838133 |
| f(S2) SC-NEVPT2 | 0.253195187 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NORVEX |
| SMILES | CC1(C)CC(=CC(C1)=C(C#N)C#N)C=Cc1ccc(cc1)c1ccccc1 |
| InChI | InChI=1S/C25H22N2/c1-25(2)15-20(14-23(16-25)24(17-26)18-27)9-8-19-10-12-22(13-11-19)21-6-4-3-5-7-21/h3-14H,15-16H2,1-2H3 |
| Molecular Formula | C25 H22 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NORVEX&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* |