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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2021 | /P2BMe4 L_c_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -1651.3408511; Eh | ||||
7-Dec-2021 | NH2 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | ||||
7-Dec-2021 | F | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | ||||
7-Dec-2021 | Cl_prot_amine | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | ||||
7-Dec-2021 | F_prot_amine | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | ||||
18-May-2021 | /ECLIPSED Cr(7-Me_ind)2_EC_ls | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1817.92252811; Eh | ||||
18-May-2021 | /STAGGERED Cr(6-Me_ind)2_STAG_ls | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1817.91463278; Eh | ||||
18-May-2021 | /STAGGERED Cr(2-Me_ind)2_STAG_ls | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1817.91940910; Eh | ||||
18-May-2021 | /ECLIPSED Cr(2-Me_ind)2_EC_ls | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1817.91961784; Eh | ||||
18-May-2021 | /STAGGERED Cr(5,6-Me_ind)2_STAG_ls | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1896.58958484; Eh |
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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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