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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Mar-2021 | N1+_cS_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RTPSSh | DEF2SVP | - | ||||
16-Mar-2021 | 1tsI_cS_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RTPSSh | DEF2SVP | - | ||||
16-Mar-2021 | 1intII_cS_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RTPSSh | DEF2SVP | - | ||||
16-Mar-2021 | 3intII_T_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2SVP | - | ||||
1-Jul-2019 | /dispersion/Cu_15/Eooh dispersion_Cu-15-OOH-freq | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1504.5492823; Eh | ||||
1-Jul-2019 | /dispersion/Co_16/Eo dispersion_Co-16-O | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1764.5726805; Eh | ||||
1-Jul-2019 | /dispersion/Co_16/Evac dispersion_Co-16-VAC-freq | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1689.4253085; Eh | ||||
1-Jul-2019 | /dispersion/Fe_14/Eo5 dispersion_Fe-14-O5 | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1116.7373263; Eh | ||||
1-Jul-2019 | /dispersion/Fe_13/Eooh dispersion_Fe-13-OOH | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -2571.0446319; Eh | ||||
1-Jul-2019 | /dispersion/Fe_13/Eoh dispersion_Fe-13-OH | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -2495.9055379; Eh |
Results 21-30 of 8096 (Search time: 0.004 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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- 8096 Gaussian