Published April 29, 2026
| Version v1.0
Dataset
Open
CIVSAE
Description
Excited state energies, ORCA output file and optimised ground state geometry of CIVSAE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.orglett.8b03290 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.356 |
| E(S2) SA-CASSCF / eV | 4.887 |
| E(T1) SA-CASSCF / eV | 2.843 |
| E(T2) SA-CASSCF / eV | 3.743 |
| f(S1) SA-CASSCF | 0.048675578 |
| f(S2) SA-CASSCF | 0.13109688 |
| E(S1) SC-NEVPT2 / eV | 3.169 |
| E(S2) SC-NEVPT2 / eV | 3.495 |
| E(T1) SC-NEVPT2 / eV | 2.402 |
| E(T2) SC-NEVPT2 / eV | 3.087 |
| f(S1) SC-NEVPT2 | 0.035417985 |
| f(S2) SC-NEVPT2 | 0.093753614 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CIVSAE |
| SMILES | CC(C)(C)C#Cc1cc2c(C#CC(C)(C)C)c(C#CC(C)(C)C)c3cc(cc4c(C#CC(C)(C)C)c(C#CC(C)(C)C)c(c1)c2c34)C#CC(C)(C)C |
| InChI | InChI=1S/C52H58/c1-47(2,3)25-19-35-31-41-37(21-27-49(7,8)9)39(23-29-51(13,14)15)43-33-36(20-26-48(4,5)6)34-44-40(24-30-52(16,17)18)38(22-28-50(10,11)12)42(32-35)45(41)46(43)44/h31-34H,1-18H3 |
| Molecular Formula | C52 H58 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CIVSAE&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* |