BenchmarkSet1500
Published April 29, 2026 | Version v1.0
Dataset Open

ASOSOR

Creators

  • 1. University of Strathclyde

Description

Excited state energies, ORCA output file and optimised ground state geometry of ASOSOR. Full dataset available here: BenchmarkSet1500.csv.

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Additional details

Related works

Is supplement to
Journal article: 10.1055/s-0030-1259705 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 3.754
E(S2) SA-CASSCF / eV 4.788
E(T1) SA-CASSCF / eV 3.754
E(T2) SA-CASSCF / eV 4.39
f(S1) SA-CASSCF 6.35e-05
f(S2) SA-CASSCF 2.97e-05
E(S1) SC-NEVPT2 / eV 3.841
E(S2) SC-NEVPT2 / eV 5.083
E(T1) SC-NEVPT2 / eV 3.841
E(T2) SC-NEVPT2 / eV 4.265
f(S1) SC-NEVPT2 6.5e-05
f(S2) SC-NEVPT2 3.15e-05

Molecule Identifiers

Property Value
CCDC ID ASOSOR
SMILES COC(=O)N1c2ccccc2C23CCOC12N(C(C)c1ccccc1)C1N(C)c2cccc(OCc4ccccc4)c2C31CCN1C(=O)c2ccccc2C1=O
InChI InChI=1S/C46H42N4O6/c1-30(32-17-8-5-9-18-32)49-42-44(25-27-48-40(51)33-19-10-11-20-34(33)41(48)52,39-37(47(42)2)23-14-24-38(39)55-29-31-15-6-4-7-16-31)45-26-28-56-46(45,49)50(43(53)54-3)36-22-13-12-21-35(36)45/h4-24,30,42H,25-29H2,1-3H3
Molecular Formula C46 H42 N4 O6
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ASOSOR&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*