Published April 29, 2026
| Version v1.0
Dataset
Open
CUVMAJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of CUVMAJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(123.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C5DT03916A (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.95 |
| E(S2) SA-CASSCF / eV | 5.191 |
| E(T1) SA-CASSCF / eV | 4.382 |
| E(T2) SA-CASSCF / eV | 4.433 |
| f(S1) SA-CASSCF | 0.016896301 |
| f(S2) SA-CASSCF | 0.297123386 |
| E(S1) SC-NEVPT2 / eV | 3.002 |
| E(S2) SC-NEVPT2 / eV | 3.569 |
| E(T1) SC-NEVPT2 / eV | 3.413 |
| E(T2) SC-NEVPT2 / eV | 3.498 |
| f(S1) SC-NEVPT2 | 0.010245975 |
| f(S2) SC-NEVPT2 | 0.204310499 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CUVMAJ |
| SMILES | CC1(C)CCCC(C)(C)N1c1ccccc1B(Cl)c1ccccc1N1C(C)(C)CCCC1(C)C |
| InChI | InChI=1S/C30H44BClN2/c1-27(2)19-13-20-28(3,4)33(27)25-17-11-9-15-23(25)31(32)24-16-10-12-18-26(24)34-29(5,6)21-14-22-30(34,7)8/h9-12,15-18H,13-14,19-22H2,1-8H3 |
| Molecular Formula | C30 H44 B1 Cl1 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CUVMAJ&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* |