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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Nov-2019 | IRC-TS-H6PtW6O24-3e_3H | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | - | 6-31G(D) 6-31G(D,P) LANL2DZ | -2337.25490668; Eh | ||||
10-Sep-2022 | iodosulfuron_methyl_Na_CONF182_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | - | - | - | ||||
9-Jan-2021 | 11 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | ||||
18-May-2021 | /DFT/HS/STAGGERED Cr(2-Me_ind)2_STAG_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1817.91937755; Eh | ||||
24-Jun-2019 | Mo-9b-alt1 | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | - | 6-31+G** | -1979.74036353; Eh | ||||
18-May-2021 | /DFT/HS/STAGGERED Cr(5,6-Me_ind)2_STAG_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1896.58814651; Eh | ||||
18-May-2021 | /DFT/HS/ECLIPSED Cr(2,4,7-Me_ind)2_EC_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1975.27694669; Eh | ||||
18-May-2021 | /DFT/HS/ECLIPSED Cr(1,2,3-Me_ind)2_EC_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1975.27246793; Eh | ||||
18-May-2021 | /DFT/HS/ECLIPSED Cr(5,6-Me_ind)2_EC_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1896.59273629; Eh | ||||
23-Oct-2019 | TS5_cis_out | Petter, Dunås | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | - |
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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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