Published April 29, 2026
| Version v1.0
Dataset
Open
ENARAM
Description
Excited state energies, ORCA output file and optimised ground state geometry of ENARAM. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2003.09.088 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.148 |
| E(S2) SA-CASSCF / eV | 5.306 |
| E(T1) SA-CASSCF / eV | 3.005 |
| E(T2) SA-CASSCF / eV | 3.011 |
| f(S1) SA-CASSCF | 0.020709539 |
| f(S2) SA-CASSCF | 1.258748301 |
| E(S1) SC-NEVPT2 / eV | 3.293 |
| E(S2) SC-NEVPT2 / eV | 3.415 |
| E(T1) SC-NEVPT2 / eV | 2.756 |
| E(T2) SC-NEVPT2 / eV | 2.762 |
| f(S1) SC-NEVPT2 | 0.013245889 |
| f(S2) SC-NEVPT2 | 0.810162314 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ENARAM |
| SMILES | Cc1ccc(cc1)N1N=C2CC1COCCOCCOCC1CC(=NN1c1ccc(C)cc1)C(=O)OCCOCCOC2=O |
| InChI | InChI=1S/C32H40N4O8/c1-23-3-7-25(8-4-23)35-27-19-29(33-35)31(37)43-17-15-40-16-18-44-32(38)30-20-28(22-42-14-12-39-11-13-41-21-27)36(34-30)26-9-5-24(2)6-10-26/h3-10,27-28H,11-22H2,1-2H3 |
| Molecular Formula | C32 H40 N4 O8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ENARAM&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* |