Published April 29, 2026
| Version v1.0
Dataset
Open
NIYBEE
Description
Excited state energies, ORCA output file and optimised ground state geometry of NIYBEE. Full dataset available here: BenchmarkSet1500.csv.
Files
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(123.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C3TA15278B (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.21 |
| E(S2) SA-CASSCF / eV | 5.323 |
| E(T1) SA-CASSCF / eV | 3.301 |
| E(T2) SA-CASSCF / eV | 3.832 |
| f(S1) SA-CASSCF | 0.848267337 |
| f(S2) SA-CASSCF | 0.504449674 |
| E(S1) SC-NEVPT2 / eV | 3.251 |
| E(S2) SC-NEVPT2 / eV | 3.771 |
| E(T1) SC-NEVPT2 / eV | 2.684 |
| E(T2) SC-NEVPT2 / eV | 3.132 |
| f(S1) SC-NEVPT2 | 0.529215757 |
| f(S2) SC-NEVPT2 | 0.357303061 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NIYBEE |
| SMILES | CCCCCCCCCCCCN1c2ccc3ccccc3c2C(C)(C)C1=CC1=C(OC)C(=O)C1=O |
| InChI | InChI=1S/C32H41NO3/c1-5-6-7-8-9-10-11-12-13-16-21-33-26-20-19-23-17-14-15-18-24(23)28(26)32(2,3)27(33)22-25-29(34)30(35)31(25)36-4/h14-15,17-20,22H,5-13,16,21H2,1-4H3 |
| Molecular Formula | C32 H41 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NIYBEE&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* |