Published April 29, 2026
| Version v1.0
Dataset
Open
ENAVIY
Description
Excited state energies, ORCA output file and optimised ground state geometry of ENAVIY. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/S0022-328X(03)00784-8 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.593 |
| E(S2) SA-CASSCF / eV | 2.731 |
| E(T1) SA-CASSCF / eV | 2.431 |
| E(T2) SA-CASSCF / eV | 2.521 |
| f(S1) SA-CASSCF | 0.016176891 |
| f(S2) SA-CASSCF | 0.121677959 |
| E(S1) SC-NEVPT2 / eV | 3.181 |
| E(S2) SC-NEVPT2 / eV | 3.235 |
| E(T1) SC-NEVPT2 / eV | 3.069 |
| E(T2) SC-NEVPT2 / eV | 3.109 |
| f(S1) SC-NEVPT2 | 0.019845692 |
| f(S2) SC-NEVPT2 | 0.144175751 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ENAVIY |
| SMILES | CSi (C)(C)C(Si (C)(C)C)P1(=Se )N=C(N2CCCCC2)C(=N1)c1ccccn1 |
| InChI | InChI=1S/C19H33N4PSeSi2/c1-26(2,3)19(27(4,5)6)24(25)21-17(16-12-8-9-13-20-16)18(22-24)23-14-10-7-11-15-23/h8-9,12-13,19H,7,10-11,14-15H2,1-6H3 |
| Molecular Formula | C19 H33 N4 P1 Se1 Si2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ENAVIY&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* |