Published April 29, 2026
| Version v1.0
Dataset
Open
XINPER
Description
Excited state energies, ORCA output file and optimised ground state geometry of XINPER. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo301447h (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.324 |
| E(S2) SA-CASSCF / eV | 3.414 |
| E(T1) SA-CASSCF / eV | 3.257 |
| E(T2) SA-CASSCF / eV | 3.365 |
| f(S1) SA-CASSCF | 0.045135598 |
| f(S2) SA-CASSCF | 0.045772946 |
| E(S1) SC-NEVPT2 / eV | 2.465 |
| E(S2) SC-NEVPT2 / eV | 2.529 |
| E(T1) SC-NEVPT2 / eV | 2.431 |
| E(T2) SC-NEVPT2 / eV | 2.496 |
| f(S1) SC-NEVPT2 | 0.033472266 |
| f(S2) SC-NEVPT2 | 0.033907193 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XINPER |
| SMILES | CC(C)(C)Se c1c(Se C(C)(C)C)c(Se C(C)(C)C)c(Se C(C)(C)C)c(Se C(C)(C)C)c1Se C(C)(C)C |
| InChI | InChI=1S/C30H54Se6/c1-25(2,3)31-19-20(32-26(4,5)6)22(34-28(10,11)12)24(36-30(16,17)18)23(35-29(13,14)15)21(19)33-27(7,8)9/h1-18H3 |
| Molecular Formula | C30 H54 Se6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XINPER&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* |