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

ANICOR

Creators

  • 1. University of Strathclyde

Description

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

Files

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Additional details

Related works

Is supplement to
Journal article: 10.1039/C6OB00726K (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 3.361
E(S2) SA-CASSCF / eV 4.228
E(T1) SA-CASSCF / eV 1.677
E(T2) SA-CASSCF / eV 1.683
f(S1) SA-CASSCF 0.0
f(S2) SA-CASSCF 0.900803388
E(S1) SC-NEVPT2 / eV 2.29
E(S2) SC-NEVPT2 / eV 3.952
E(T1) SC-NEVPT2 / eV 1.952
E(T2) SC-NEVPT2 / eV 1.999
f(S1) SC-NEVPT2 0.0
f(S2) SC-NEVPT2 0.48778692

Molecule Identifiers

Property Value
CCDC ID ANICOR
SMILES Cc1ccc(cc1)C1=C2C=CC=N+ 2B- 2(OC3OCC(O)C4OB- 5(OC4C3O2)N2C=CC=C2C(=C2C=CC=N+ 52)c2ccc(C)cc2)N2C=CC=C12
InChI InChI=1S/C38H34B2N4O6/c1-24-11-15-26(16-12-24)33-28-7-3-19-41(28)39(42-20-4-8-29(33)42)47-35-32(45)23-46-38-37(36(35)48-39)49-40(50-38)43-21-5-9-30(43)34(31-10-6-22-44(31)40)27-17-13-25(2)14-18-27/h3-22,32,35-38,45H,23H2,1-2H3
Molecular Formula C38 H34 B2 N4 O6
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ANICOR&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*