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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M54 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -1890.28862101; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M33 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -2082.03580194; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M37 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -1890.25836420; Eh | ||||
15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M26 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -1888.91896812; Eh | ||||
15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M33 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -2080.47877662; Eh | ||||
15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M34 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -2080.47597388; Eh | ||||
15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M32 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -2080.47819772; Eh | ||||
1-Dec-2022 | ACtsIRCR_Lup20catShiftTSircR_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | 6-31+G(D,P) | -1248.69254223; Eh | ||||
21-Feb-2022 | /hydrides Co-hydride_3u | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1004.64890302; Eh | ||||
7-Dec-2021 | 11 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - |
Results 3501-3510 of 7763 (Search time: 0.005 seconds).
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- 2491 Atomic property
- 2491 Benchmark
- 2491 Dipole
- 2491 Electronic Population
- 2491 QTAIM
- 2491 Quadrupole
- 2491 Reactivity
- 390 Density functional calculations
- 273 Circular dichroism
- 273 De novo Protein Design
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- 7763 Gaussian