Published April 29, 2026
| Version v1.0
Dataset
Open
LAPHEQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of LAPHEQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(198.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol050151c (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.615 |
| E(S2) SA-CASSCF / eV | 3.69 |
| E(T1) SA-CASSCF / eV | 1.719 |
| E(T2) SA-CASSCF / eV | 2.992 |
| f(S1) SA-CASSCF | 0.038667191 |
| f(S2) SA-CASSCF | 1.578232364 |
| E(S1) SC-NEVPT2 / eV | 2.217 |
| E(S2) SC-NEVPT2 / eV | 2.599 |
| E(T1) SC-NEVPT2 / eV | 1.439 |
| E(T2) SC-NEVPT2 / eV | 2.409 |
| f(S1) SC-NEVPT2 | 0.027799713 |
| f(S2) SC-NEVPT2 | 0.948126691 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LAPHEQ |
| SMILES | CCOC(=O)C1=C(CC)C(=C(N1)C1=NC(C(=C1CC)CC)=C1N=C(C(=C1CC)CC)C1=C(CC)C(=C(N1)C(=O)OCC)CC)CC |
| InChI | InChI=1S/C38H52N4O4/c1-11-21-23(13-3)31(33-25(15-5)27(17-7)35(41-33)37(43)45-19-9)39-29(21)30-22(12-2)24(14-4)32(40-30)34-26(16-6)28(18-8)36(42-34)38(44)46-20-10/h41-42H,11-20H2,1-10H3 |
| Molecular Formula | C38 H52 N4 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LAPHEQ&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* |