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Browsing by Author Kerry, Nicholas

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Showing results 1 to 20 of 37  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required1-Jun-2026/1a/b3lyp_631g/ex orcaBowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, RayyanOrca; 6.1.1; RELEASESingle pointTDDFT6-31g*-2865.91536760127019; Eh
Login required1-Jun-2026/1a/b3lyp_631g/opt_freq_gs orcaBowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, RayyanOrca; 6.1.1; RELEASEGeometry optimization MinimumDFT6-31G*-2865.91494233662206; Eh
Login required1-Jun-2026/1a/b3lyp_631g/opt_freq_triplet orcaBowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, RayyanOrca; 6.1.1; RELEASEGeometry optimization MinimumDFT6-31G*-2865.85334134172808; Eh
Login required1-Jun-2026/1a/wb97md4_def2tzvp/dm_aniline_complex/ex orcaBowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, RayyanOrca; 6.1.1; RELEASESingle pointTDDFTdef2-tzvp-3235.62383366426729; Eh
Login required1-Jun-2026/1a/wb97md4_def2tzvp/dm_aniline_complex/opt_freq_gs orcaBowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, RayyanOrca; 6.1.1; RELEASEGeometry optimization; Geometry optimization Minimum-cpcmx(acetonitrile)-187.08180728946166; -3235.61137181651566; Eh; Eh
Login required1-Jun-2026/1a/wb97md4_def2tzvp/dm_aniline_complex/opt_freq_triplet orcaBowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, RayyanOrca; 6.1.1; RELEASEGeometry optimization MinimumDFTdef2-tzvp-3235.57929163118888; Eh
Login required1-Jun-2026/1a/wb97md4_def2tzvp/ex orcaBowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, RayyanOrca; 6.1.1; RELEASESingle pointTDDFTdef2-tzvp-2869.19413018177511; Eh
Login required1-Jun-2026/1a/wb97md4_def2tzvp/opt_freq_gs orcaBowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, RayyanOrca; 6.1.1; RELEASEGeometry optimization; Geometry optimization Minimum-cpcmx(acetonitrile)-161.39195193857711; -2869.18797052379296; Eh; Eh
Login required1-Jun-2026/1a/wb97md4_def2tzvp/opt_freq_triplet orcaBowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, RayyanOrca; 6.1.1; RELEASEGeometry optimization MinimumDFTdef2-tzvp-2869.13022630246041; Eh
Login required1-Jun-2026/1aa/b3lyp_631g/ex orcaBowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, RayyanOrca; 6.1.1; RELEASEGeometry optimizationTDDFT6-31G*-3094.84107933786754; Eh
Login required1-Jun-2026/1aa/b3lyp_631g/opt_freq_gs orcaBowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, RayyanOrca; 6.1.1; RELEASEGeometry optimizationDFT6-31G*-3094.84107619689485; Eh
Login required1-Jun-2026/1aa/b3lyp_631g/opt_freq_triplet orcaBowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, RayyanOrca; 6.1.1; RELEASEGeometry optimization MinimumDFT6-31G*-3094.77920210058528; Eh
Login required1-Jun-2026/1aa/wb97md4_def2tzvp/ex orcaBowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, RayyanOrca; 6.1.1; RELEASEGeometry optimizationTDDFTdef2-tzvp-3098.38013160513083; Eh
Login required1-Jun-2026/1aa/wb97md4_def2tzvp/opt_freq_gs orcaBowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, RayyanOrca; 6.1.1; RELEASEGeometry optimization MinimumDFTdef2-tzvp-3098.37398410461174; Eh
Login required1-Jun-2026/1aa/wb97md4_def2tzvp/opt_freq_triplet orcaBowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, RayyanOrca; 6.1.1; RELEASEGeometry optimizationDFT6-31G*-3094.84107619689485; Eh
Login required1-Jun-2026/1g/dm_aniline_complex/ex orcaBowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, RayyanOrca; 6.1.0; RELEASESingle pointTDDFTdef2-tzvp-3542.02662286179793; Eh
Login required1-Jun-2026/1g/dm_aniline_complex/opt_freq_gs orcaBowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, RayyanOrca; 6.1.0; RELEASEGeometry optimization MinimumDFTdef2-tzvp-3542.02640890098655; Eh
Login required1-Jun-2026/1g/dm_aniline_complex/opt_freq_triplet orcaBowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, RayyanOrca; 6.1.0; RELEASEGeometry optimization MinimumDFTdef2-tzvp-3541.97161532160317; Eh
Login required1-Jun-2026/1g/ex orcaBowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, RayyanOrca; 6.1.0; RELEASESingle pointTDDFTdef2-tzvp-3175.59451547327535; Eh
Login required1-Jun-2026/1g/opt_freq_gs orcaBowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, RayyanOrca; 6.1.0; RELEASEGeometry optimization MinimumDFTdef2-tzvp-3175.59430066667619; Eh
Showing results 1 to 20 of 37  next >