Published April 29, 2026
| Version v1.0
Dataset
Open
OMUMIT
Description
Excited state energies, ORCA output file and optimised ground state geometry of OMUMIT. Full dataset available here: BenchmarkSet1500.csv.
Files
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(100.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo1008383 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.08 |
| E(S2) SA-CASSCF / eV | 3.663 |
| E(T1) SA-CASSCF / eV | 2.943 |
| E(T2) SA-CASSCF / eV | 3.525 |
| f(S1) SA-CASSCF | 0.006446759 |
| f(S2) SA-CASSCF | 0.073905517 |
| E(S1) SC-NEVPT2 / eV | 2.966 |
| E(S2) SC-NEVPT2 / eV | 3.288 |
| E(T1) SC-NEVPT2 / eV | 2.925 |
| E(T2) SC-NEVPT2 / eV | 3.206 |
| f(S1) SC-NEVPT2 | 0.006208863 |
| f(S2) SC-NEVPT2 | 0.066337391 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OMUMIT |
| SMILES | CN(C(=O)c1ccccc1)C(c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C33H28NOP/c1-34(32(35)27-17-7-2-8-18-27)33(28-19-9-3-10-20-28)36(29-21-11-4-12-22-29,30-23-13-5-14-24-30)31-25-15-6-16-26-31/h2-26H,1H3 |
| Molecular Formula | C33 H28 N1 O1 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OMUMIT&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* |