Published April 29, 2026
| Version v1.0
Dataset
Open
TUWPOS
Description
Excited state energies, ORCA output file and optimised ground state geometry of TUWPOS. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/om501288t (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.218 |
| E(S2) SA-CASSCF / eV | 3.208 |
| E(T1) SA-CASSCF / eV | 2.024 |
| E(T2) SA-CASSCF / eV | 3.187 |
| f(S1) SA-CASSCF | 0.220320639 |
| f(S2) SA-CASSCF | 0.006265078 |
| E(S1) SC-NEVPT2 / eV | 3.146 |
| E(S2) SC-NEVPT2 / eV | 4.307 |
| E(T1) SC-NEVPT2 / eV | 3.127 |
| E(T2) SC-NEVPT2 / eV | 3.631 |
| f(S1) SC-NEVPT2 | 0.312466137 |
| f(S2) SC-NEVPT2 | 0.008411574 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TUWPOS |
| SMILES | COC(=O)C(P(c1ccccc1)c1ccccc1)=C(C(=O)OC)P(=Nc1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C42H43NO4P2/c1-30(2)36-28-19-29-37(31(3)4)38(36)43-49(34-24-15-9-16-25-34,35-26-17-10-18-27-35)40(42(45)47-6)39(41(44)46-5)48(32-20-11-7-12-21-32)33-22-13-8-14-23-33/h7-31H,1-6H3 |
| Molecular Formula | C42 H43 N1 O4 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TUWPOS&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* |