Published April 29, 2026
| Version v1.0
Dataset
Open
ROPXIF
Description
Excited state energies, ORCA output file and optimised ground state geometry of ROPXIF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(68.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:b42a88866d4dd5c0953e241f141ecd2c
|
68.4 MB | Download |
|
md5:72b4cc55a8d0b7c2842dbcf223c848c7
|
2.5 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.201410316 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.48 |
| E(S2) SA-CASSCF / eV | 3.656 |
| E(T1) SA-CASSCF / eV | 1.518 |
| E(T2) SA-CASSCF / eV | 2.616 |
| f(S1) SA-CASSCF | 1.3e-08 |
| f(S2) SA-CASSCF | 1.26761307 |
| E(S1) SC-NEVPT2 / eV | 1.814 |
| E(S2) SC-NEVPT2 / eV | 2.432 |
| E(T1) SC-NEVPT2 / eV | 1.129 |
| E(T2) SC-NEVPT2 / eV | 2.105 |
| f(S1) SC-NEVPT2 | 9e-09 |
| f(S2) SC-NEVPT2 | 0.628963657 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ROPXIF |
| SMILES | c1ccc2c(c1)cc1cccc3cc4c(cc5cccc6cc7ccccc7c4c56)c2c13 |
| InChI | InChI=1S/C32H18/c1-3-13-25-19(7-1)15-21-9-5-11-23-18-28-27(31(25)29(21)23)17-24-12-6-10-22-16-20-8-2-4-14-26(20)32(28)30(22)24/h1-18H |
| Molecular Formula | C32 H18 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ROPXIF&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* |