Published April 29, 2026
| Version v1.0
Dataset
Open
DASBUV
Description
Excited state energies, ORCA output file and optimised ground state geometry of DASBUV. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cg0497997 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.698 |
| E(S2) SA-CASSCF / eV | 9.78 |
| E(T1) SA-CASSCF / eV | 4.485 |
| E(T2) SA-CASSCF / eV | 5.362 |
| f(S1) SA-CASSCF | 0.00161851 |
| f(S2) SA-CASSCF | 2.59e-05 |
| E(S1) SC-NEVPT2 / eV | 5.754 |
| E(S2) SC-NEVPT2 / eV | 10.131 |
| E(T1) SC-NEVPT2 / eV | 4.817 |
| E(T2) SC-NEVPT2 / eV | 5.463 |
| f(S1) SC-NEVPT2 | 0.001634397 |
| f(S2) SC-NEVPT2 | 2.69e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DASBUV |
| SMILES | NH3+ C1CC=CCC1C(=O)O- |
| InChI | InChI=1S/C7H11NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-2,5-6H,3-4,8H2,(H,9,10) |
| Molecular Formula | C7 H11 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DASBUV&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* |