Published April 29, 2026
| Version v1.0
Dataset
Open
RERPOU
Description
Excited state energies, ORCA output file and optimised ground state geometry of RERPOU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ic061055q (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.331 |
| E(S2) SA-CASSCF / eV | 3.827 |
| E(T1) SA-CASSCF / eV | 3.291 |
| E(T2) SA-CASSCF / eV | 3.81 |
| f(S1) SA-CASSCF | 1.61e-05 |
| f(S2) SA-CASSCF | 2.58e-05 |
| E(S1) SC-NEVPT2 / eV | 4.179 |
| E(S2) SC-NEVPT2 / eV | 4.525 |
| E(T1) SC-NEVPT2 / eV | 4.17 |
| E(T2) SC-NEVPT2 / eV | 4.512 |
| f(S1) SC-NEVPT2 | 2.02e-05 |
| f(S2) SC-NEVPT2 | 3.05e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RERPOU |
| SMILES | Cc1cc(C)c(B2c3ccccc3P(=Se )(c3ccccc3)c3ccccc23)c(C)c1 |
| InChI | InChI=1S/C27H24BPSe/c1-19-17-20(2)27(21(3)18-19)28-23-13-7-9-15-25(23)29(30,22-11-5-4-6-12-22)26-16-10-8-14-24(26)28/h4-18H,1-3H3 |
| Molecular Formula | C27 H24 B1 P1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RERPOU&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* |