Published April 29, 2026
| Version v1.0
Dataset
Open
SUDTUI
Description
Excited state energies, ORCA output file and optimised ground state geometry of SUDTUI. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(53.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo502206g (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.989 |
| E(S2) SA-CASSCF / eV | 4.775 |
| E(T1) SA-CASSCF / eV | 3.662 |
| E(T2) SA-CASSCF / eV | 4.589 |
| f(S1) SA-CASSCF | 0.001588617 |
| f(S2) SA-CASSCF | 0.001534996 |
| E(S1) SC-NEVPT2 / eV | 2.804 |
| E(S2) SC-NEVPT2 / eV | 3.361 |
| E(T1) SC-NEVPT2 / eV | 2.716 |
| E(T2) SC-NEVPT2 / eV | 3.231 |
| f(S1) SC-NEVPT2 | 0.001116661 |
| f(S2) SC-NEVPT2 | 0.001080321 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SUDTUI |
| SMILES | CC1(C)OC(=O)C(=C(O- )O1)C1C(C=CC1=O)NH+ 1CCc2ccccc2C1 |
| InChI | InChI=1S/C20H21NO5/c1-20(2)25-18(23)17(19(24)26-20)16-14(7-8-15(16)22)21-10-9-12-5-3-4-6-13(12)11-21/h3-8,14,16,23H,9-11H2,1-2H3 |
| Molecular Formula | C20 H21 N1 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SUDTUI&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* |