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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Jul-2019 | /dispersion/Mn_12/Eooh dispersion_Mn-12-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 | -2070.6640506; Eh | ||||
11-Sep-2020 | /Gaussian 3a | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP/W06 | - | ||||
1-Jul-2019 | /dispersion/Mn_11/Eooh dispersion_Mn-11-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 | -1378.042977; Eh | ||||
1-Jul-2019 | /dispersion/Mn_11/Eoh dispersion_Mn-11-OH-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 | -1302.9062713; Eh | ||||
1-Jul-2019 | /dispersion/Mn_10/Eo5 dispersion_Mn-10-O-dispbff | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1341.7640521; Eh | ||||
1-Jul-2019 | /dispersion/Ru_8/Eoh dispersion_Ru-8-OH-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 | -2396.7805033; Eh | ||||
1-Jul-2019 | /dispersion/Ru_4/Eo/dispersion_newrun Ru-4-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 | -1504.606245; Eh | ||||
1-Jul-2019 | /dispersion/Ru_4/Eooh dispersion_Ru-4-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 | -1580.3866168; Eh | ||||
1-Jul-2019 | /dispersion/dimers/Ru_1 Ru-1-O-O-dimer-dispersion | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -3688.9174071; Eh | ||||
17-Mar-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M76 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2250.11062974; Eh |
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Subject
- 2492 Atomic property
- 2492 Benchmark
- 2492 Dipole
- 2492 Electronic Population
- 2492 QTAIM
- 2492 Quadrupole
- 2492 Reactivity
- 390 Density functional calculations
- 273 Circular dichroism
- 273 De novo Protein Design
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