Published April 29, 2026
| Version v1.0
Dataset
Open
ESEDEM
Description
Excited state energies, ORCA output file and optimised ground state geometry of ESEDEM. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(15.6 MB)
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md5:5a889c379a3da7907e7f7b1a3ae47837
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c1cc10643k (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.836 |
| E(S2) SA-CASSCF / eV | 8.683 |
| E(T1) SA-CASSCF / eV | 5.611 |
| E(T2) SA-CASSCF / eV | 5.767 |
| f(S1) SA-CASSCF | 0.000877803 |
| f(S2) SA-CASSCF | 0.427389712 |
| E(S1) SC-NEVPT2 / eV | 6.29 |
| E(S2) SC-NEVPT2 / eV | 7.87 |
| E(T1) SC-NEVPT2 / eV | 6.026 |
| E(T2) SC-NEVPT2 / eV | 6.192 |
| f(S1) SC-NEVPT2 | 0.000946184 |
| f(S2) SC-NEVPT2 | 0.387353194 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ESEDEM |
| SMILES | NH3+ C1CCC(O)C(O)(C1O)C(=O)O- |
| InChI | InChI=1S/C7H13NO5/c8-3-1-2-4(9)7(13,5(3)10)6(11)12/h3-5,9-10,13H,1-2,8H2,(H,11,12) |
| Molecular Formula | C7 H13 N1 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ESEDEM&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* |