Published April 29, 2026
| Version v1.0
Dataset
Open
TOTYEI
Description
Excited state energies, ORCA output file and optimised ground state geometry of TOTYEI. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4TA06896C (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.064 |
| E(S2) SA-CASSCF / eV | 5.09 |
| E(T1) SA-CASSCF / eV | 3.084 |
| E(T2) SA-CASSCF / eV | 3.769 |
| f(S1) SA-CASSCF | 0.000311803 |
| f(S2) SA-CASSCF | 1.735426402 |
| E(S1) SC-NEVPT2 / eV | 3.157 |
| E(S2) SC-NEVPT2 / eV | 3.385 |
| E(T1) SC-NEVPT2 / eV | 2.531 |
| E(T2) SC-NEVPT2 / eV | 3.189 |
| f(S1) SC-NEVPT2 | 0.000259671 |
| f(S2) SC-NEVPT2 | 1.076241533 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TOTYEI |
| SMILES | CCCCCCCCCCCCN1c2ccc(cc2C(C)(C)C1=CC1=C(OCC)C(=O)C1=O)C(O)=O |
| InChI | InChI=1S/C30H41NO5/c1-5-7-8-9-10-11-12-13-14-15-18-31-24-17-16-21(29(34)35)19-23(24)30(3,4)25(31)20-22-26(32)27(33)28(22)36-6-2/h16-17,19-20H,5-15,18H2,1-4H3,(H,34,35) |
| Molecular Formula | C30 H41 N1 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TOTYEI&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* |