Published April 29, 2026
| Version v1.0
Dataset
Open
SUDVAQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of SUDVAQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(42.3 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 | 3.852 |
| E(S2) SA-CASSCF / eV | 4.488 |
| E(T1) SA-CASSCF / eV | 3.561 |
| E(T2) SA-CASSCF / eV | 4.206 |
| f(S1) SA-CASSCF | 0.001380756 |
| f(S2) SA-CASSCF | 0.004200156 |
| E(S1) SC-NEVPT2 / eV | 3.301 |
| E(S2) SC-NEVPT2 / eV | 3.671 |
| E(T1) SC-NEVPT2 / eV | 3.195 |
| E(T2) SC-NEVPT2 / eV | 3.555 |
| f(S1) SC-NEVPT2 | 0.00118351 |
| f(S2) SC-NEVPT2 | 0.003435599 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SUDVAQ |
| SMILES | CC1(C)OC(=O)C(=C(O- )O1)C1C(C=CC1=O)NH+ 1CCCCC1 |
| InChI | InChI=1S/C16H21NO5/c1-16(2)21-14(19)13(15(20)22-16)12-10(6-7-11(12)18)17-8-4-3-5-9-17/h6-7,10,12,19H,3-5,8-9H2,1-2H3 |
| Molecular Formula | C16 H21 N1 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SUDVAQ&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* |