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Matterlab
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Collection Name
ChemOS2_0
INVEST-molecules
Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Mar-2024/SCS-ADC2/optimizations/modified_SCS_parameters cyclazine_optS1Pires-Valverde, DanilloOrca; 4.2.1; RELEASEGeometry optimization---
thumbnail.jpeg20-Mar-2024/SCS-ADC2/optimizations/modified_SCS_parameters heptazine_optS1Pires-Valverde, DanilloOrca; 4.2.1; RELEASEGeometry optimization---
thumbnail.jpeg20-Mar-2024/SCS-ADC2/optimizations/modified_SCS_parameters heptazine_optT1Pires-Valverde, DanilloOrca; 4.2.1; RELEASEGeometry optimization---
thumbnail.jpeg20-Mar-2024/SCS-ADC2/optimizations/default_parameters heptazine_optT1Pires-Valverde, DanilloOrca; 4.2.1; RELEASEGeometry optimization---
thumbnail.jpeg20-Mar-2024/SCS-ADC2/optimizations/default_parameters cyclazine_optS0Pires-Valverde, DanilloOrca; 4.2.1; RELEASEGeometry optimization---
thumbnail.jpeg20-Mar-2024/RMS-CASPT2/optimizations heptazine_optS1S2Pires-Valverde, DanilloMolcas; v23.02Geometry optimizationCASSCF; CASPT2DEF2-TZVP-
thumbnail.jpeg6-Aug-2024/3m-tbudavephos/3m-tbudavephos-14-ts-t1-t2 3m-tbudavephos-14-ts-t1-t2-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2091.86532451; Eh
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