Browsing by Author Nesterov, Dmytro
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Nov-2024 | /Butane-based/B1 Cu-i_B1 | Nesterov, Dmytro | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP; def2-TZVP/C | -9362.21546202; Eh | |||
 | 8-Nov-2024 | /Butane-based/B1 Cu_B1 | Nesterov, Dmytro | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP; def2-TZVP/C | -9362.20924223; Eh | |||
 | 8-Nov-2024 | /Butane-based/B2 Cu-i_B2 | Nesterov, Dmytro | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP; def2-TZVP/C | -5518.68520155; Eh | |||
 | 8-Nov-2024 | /Butane-based/B2 Cu_B2 | Nesterov, Dmytro | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP; def2-TZVP/C | -5518.66529792; Eh | |||
 | 8-Nov-2024 | /Camphor-based/BETFEL Cu-i_BETFEL | Nesterov, Dmytro | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP; def2-TZVP/C | -8942.95577441; Eh | |||
 | 8-Nov-2024 | /Camphor-based/BETFEL Cu_BETFEL | Nesterov, Dmytro | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP; def2-TZVP/C | -8942.92456789; Eh | |||
 | 8-Nov-2024 | /Camphor-based/BUHYAE Cu-i_BUHYAE | Nesterov, Dmytro | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP; def2-TZVP/C | -8544.84952586; Eh | |||
 | 8-Nov-2024 | /Camphor-based/BUHYAE Cu_BUHYAE | Nesterov, Dmytro | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP; def2-TZVP/C | -8544.85980130; Eh | |||
 | 8-Nov-2024 | /Camphor-based/BUHYEI Cu-i_BUHYEI | Nesterov, Dmytro | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP; def2-TZVP/C | -8544.85872315; Eh | |||
 | 8-Nov-2024 | /Camphor-based/BUHYEI Cu_BUHYEI | Nesterov, Dmytro | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP; def2-TZVP/C | -8544.86658003; Eh | |||
 | 8-Nov-2024 | /Camphor-based/CAMPQU03 Cu-i_CAMPQU03 | Nesterov, Dmytro | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP; def2-TZVP/C | -8189.92569982; Eh | |||
 | 8-Nov-2024 | /Camphor-based/CAMPQU03 Cu_CAMPQU03 | Nesterov, Dmytro | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP; def2-TZVP/C | -8189.94926627; Eh | |||
 | 8-Nov-2024 | /Camphor-based/FABGIY Cu-i_FABGIY | Nesterov, Dmytro | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP; def2-TZVP/C | -33577.63390622; Eh | |||
 | 8-Nov-2024 | /Camphor-based/FABGIY Cu_FABGIY | Nesterov, Dmytro | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP; def2-TZVP/C | -33577.63872686; Eh | |||
 | 8-Nov-2024 | /Camphor-based/FADDAP Cu-i_FADDAP | Nesterov, Dmytro | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP; def2-TZVP/C | -58918.72772113; Eh | |||
 | 8-Nov-2024 | /Camphor-based/FADDAP Cu_FADDAP | Nesterov, Dmytro | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP; def2-TZVP/C | -58918.72438142; Eh | |||
 | 8-Nov-2024 | /Camphor-based/HBMHPO10 Cu-i_HBMHPO10 | Nesterov, Dmytro | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP; def2-TZVP/C | -10907.79002910; Eh | |||
 | 8-Nov-2024 | /Camphor-based/HBMHPO10 Cu_HBMHPO10 | Nesterov, Dmytro | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP; def2-TZVP/C | -10907.78750855; Eh | |||
 | 8-Nov-2024 | /Camphor-based/JEMREZ Cu-i_JEMREZ | Nesterov, Dmytro | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP; def2-TZVP/C | -10895.63093303; Eh | |||
 | 8-Nov-2024 | /Camphor-based/JEMREZ Cu_JEMREZ | Nesterov, Dmytro | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP; def2-TZVP/C | -10895.65384294; Eh |