Published April 29, 2026
| Version v1.0
Dataset
Open
OXAMEH
Description
Excited state energies, ORCA output file and optimised ground state geometry of OXAMEH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(41.2 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:a5c0125b739cfe64eeb5a6544728de0c
|
41.2 MB | Download |
|
md5:b9f9abc5413c22ae4f33d15c041cb168
|
2.0 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.joc.6b01771 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.909 |
| E(S2) SA-CASSCF / eV | 5.882 |
| E(T1) SA-CASSCF / eV | 3.22 |
| E(T2) SA-CASSCF / eV | 4.761 |
| f(S1) SA-CASSCF | 0.31503065 |
| f(S2) SA-CASSCF | 0.839403343 |
| E(S1) SC-NEVPT2 / eV | 3.985 |
| E(S2) SC-NEVPT2 / eV | 4.457 |
| E(T1) SC-NEVPT2 / eV | 3.239 |
| E(T2) SC-NEVPT2 / eV | 4.1 |
| f(S1) SC-NEVPT2 | 0.286014017 |
| f(S2) SC-NEVPT2 | 0.56868731 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OXAMEH |
| SMILES | CCN(CC)C1=C(c2ccccc2)c2ccc(cc2O1)N(=O)=O |
| InChI | InChI=1S/C18H18N2O3/c1-3-19(4-2)18-17(13-8-6-5-7-9-13)15-11-10-14(20(21)22)12-16(15)23-18/h5-12H,3-4H2,1-2H3 |
| Molecular Formula | C18 H18 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OXAMEH&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* |