Published April 29, 2026
| Version v1.0
Dataset
Open
NEYGIJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of NEYGIJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1080/10426507.2012.710674 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.121 |
| E(S2) SA-CASSCF / eV | 4.336 |
| E(T1) SA-CASSCF / eV | 3.922 |
| E(T2) SA-CASSCF / eV | 4.192 |
| f(S1) SA-CASSCF | 0.065989483 |
| f(S2) SA-CASSCF | 0.084769683 |
| E(S1) SC-NEVPT2 / eV | 4.114 |
| E(S2) SC-NEVPT2 / eV | 4.289 |
| E(T1) SC-NEVPT2 / eV | 4.108 |
| E(T2) SC-NEVPT2 / eV | 4.2 |
| f(S1) SC-NEVPT2 | 0.065878674 |
| f(S2) SC-NEVPT2 | 0.083844063 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NEYGIJ |
| SMILES | Cc1cc(C)c(OC(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1 |
| InChI | InChI=1S/C29H27O2P/c1-22-19-23(2)29(24(3)20-22)31-28(30)21-32(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-21H,1-3H3 |
| Molecular Formula | C29 H27 O2 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NEYGIJ&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* |