Published April 29, 2026
| Version v1.0
Dataset
Open
UQAMEG
Description
Excited state energies, ORCA output file and optimised ground state geometry of UQAMEG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(140.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:02d94e36b62693cd44179d3a84be0b00
|
140.6 MB | Download |
|
md5:89a5aa820442c5623a7380bfa473bb2d
|
3.6 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja411672f (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.177 |
| E(S2) SA-CASSCF / eV | 5.205 |
| E(T1) SA-CASSCF / eV | 3.572 |
| E(T2) SA-CASSCF / eV | 3.573 |
| f(S1) SA-CASSCF | 0.008837352 |
| f(S2) SA-CASSCF | 0.014280136 |
| E(S1) SC-NEVPT2 / eV | 3.23 |
| E(S2) SC-NEVPT2 / eV | 3.244 |
| E(T1) SC-NEVPT2 / eV | 2.277 |
| E(T2) SC-NEVPT2 / eV | 2.286 |
| f(S1) SC-NEVPT2 | 0.005514058 |
| f(S2) SC-NEVPT2 | 0.008900757 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UQAMEG |
| SMILES | O=C(NCc1ccc2ccc3cccc4ccc1c2c34)c1cccc(n1)C(=O)NCc1ccc2ccc3cccc4ccc1c2c34 |
| InChI | InChI=1S/C41H27N3O2/c45-40(42-22-30-16-14-28-12-10-24-4-1-6-26-18-20-32(30)38(28)36(24)26)34-8-3-9-35(44-34)41(46)43-23-31-17-15-29-13-11-25-5-2-7-27-19-21-33(31)39(29)37(25)27/h1-21H,22-23H2,(H,42,45)(H,43,46) |
| Molecular Formula | C41 H27 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UQAMEG&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* |