Published April 29, 2026
| Version v1.0
Dataset
Open
DOTTIP01
Description
Excited state energies, ORCA output file and optimised ground state geometry of DOTTIP01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(30.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c1ce05388d (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.018 |
| E(S2) SA-CASSCF / eV | 5.745 |
| E(T1) SA-CASSCF / eV | 4.146 |
| E(T2) SA-CASSCF / eV | 4.73 |
| f(S1) SA-CASSCF | 0.00369458 |
| f(S2) SA-CASSCF | 0.245716819 |
| E(S1) SC-NEVPT2 / eV | 3.596 |
| E(S2) SC-NEVPT2 / eV | 4.016 |
| E(T1) SC-NEVPT2 / eV | 3.338 |
| E(T2) SC-NEVPT2 / eV | 3.557 |
| f(S1) SC-NEVPT2 | 0.002647203 |
| f(S2) SC-NEVPT2 | 0.171751548 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DOTTIP01 |
| SMILES | Se =P1(c2ccccc2)c2ccccc2c2ccccc12 |
| InChI | InChI=1S/C18H13PSe/c20-19(14-8-2-1-3-9-14)17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-13H |
| Molecular Formula | C18 H13 P1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DOTTIP01&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* |