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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-Feb-2021 | //m06l_molsimps Ru_3a1_16//m06l_molsimps/Ru_3a1_16 OH//m06l_molsimps/Ru_3a1_16/OH LS Ru_3a1_16_OH_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1847.1473527; Eh | ||||
26-Feb-2023 | H-Tyros_(FeC52N6H50O8Cl)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | GENECP | -3526.59880588; Eh | ||||
18-Mar-2019 | Adduct_TBD | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-31+G** | -2044.23602411; Eh | ||||
25-Feb-2021 | //m06l_molsimps Cr_3a1_10//m06l_molsimps/Cr_3a1_10 OOH//m06l_molsimps/Cr_3a1_10/OOH HS Cr_3a1_10_OOH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1801.4045653; Eh | ||||
25-Feb-2021 | //m06l_molsimps Fe_41a_2_//m06l_molsimps/Fe_41a_2_ OH//m06l_molsimps/Fe_41a_2_/OH LS Fe_41a_2_OH_LS-cartesianm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1589.6143436; Eh | ||||
25-Feb-2021 | //m06l_molsimps Fe_41a_2_//m06l_molsimps/Fe_41a_2_ OOH//m06l_molsimps/Fe_41a_2_/OOH LS Fe_41a_2_OOH_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1664.7504117; Eh | ||||
25-Feb-2021 | //m06l_molsimps Fe_41a_2_//m06l_molsimps/Fe_41a_2_ VAC//m06l_molsimps/Fe_41a_2_/VAC HS Fe_41a_2_VAC_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1513.7848657; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M33 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GEN | -2079.91535337; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M32 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GEN | -2079.91480439; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M37 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GEN | -1888.41307558; Eh |
Results 2291-2300 of 7716 (Search time: 0.006 seconds).
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Subject
- 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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- 7716 Gaussian