Published April 29, 2026
| Version v1.0
Dataset
Open
VIMMAH
Description
Excited state energies, ORCA output file and optimised ground state geometry of VIMMAH. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C3OB41216D (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.477 |
| E(S2) SA-CASSCF / eV | 2.651 |
| E(T1) SA-CASSCF / eV | 2.32 |
| E(T2) SA-CASSCF / eV | 2.502 |
| f(S1) SA-CASSCF | 0.000998238 |
| f(S2) SA-CASSCF | 0.001452128 |
| E(S1) SC-NEVPT2 / eV | 2.538 |
| E(S2) SC-NEVPT2 / eV | 2.669 |
| E(T1) SC-NEVPT2 / eV | 2.397 |
| E(T2) SC-NEVPT2 / eV | 2.532 |
| f(S1) SC-NEVPT2 | 0.001022793 |
| f(S2) SC-NEVPT2 | 0.001461733 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VIMMAH |
| SMILES | Se =C(N1CCCc2ccc3CCCN(C(=Se )c4ccccc4)c3c12)c1ccccc1 |
| InChI | InChI=1S/C26H24N2Se2/c29-25(21-9-3-1-4-10-21)27-17-7-13-19-15-16-20-14-8-18-28(24(20)23(19)27)26(30)22-11-5-2-6-12-22/h1-6,9-12,15-16H,7-8,13-14,17-18H2 |
| Molecular Formula | C26 H24 N2 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VIMMAH&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* |