Published April 29, 2026
| Version v1.0
Dataset
Open
MUSRID
Description
Excited state energies, ORCA output file and optimised ground state geometry of MUSRID. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(91.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C5RA15333F (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.971 |
| E(S2) SA-CASSCF / eV | 6.01 |
| E(T1) SA-CASSCF / eV | 3.735 |
| E(T2) SA-CASSCF / eV | 4.218 |
| f(S1) SA-CASSCF | 9.1e-05 |
| f(S2) SA-CASSCF | 0.007605317 |
| E(S1) SC-NEVPT2 / eV | 3.419 |
| E(S2) SC-NEVPT2 / eV | 5.864 |
| E(T1) SC-NEVPT2 / eV | 3.359 |
| E(T2) SC-NEVPT2 / eV | 4.335 |
| f(S1) SC-NEVPT2 | 7.84e-05 |
| f(S2) SC-NEVPT2 | 0.007420563 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MUSRID |
| SMILES | Cc1cc(C)c(N2C3OB(OC3N(C2=Se )c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1 |
| InChI | InChI=1S/C27H29BN2O2Se/c1-16-12-18(3)23(19(4)13-16)29-25-26(32-28(31-25)22-10-8-7-9-11-22)30(27(29)33)24-20(5)14-17(2)15-21(24)6/h7-15,25-26H,1-6H3 |
| Molecular Formula | C27 H29 B1 N2 O2 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MUSRID&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* |