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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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(2-Me_ind)2_EC_ls | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1817.91961784; Eh | ||||
18-May-2021 | /ECLIPSED Cr(1,3-Me_ind)2_EC_ls | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1896.59746972; Eh | ||||
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 | /ECLIPSED Cr(5,6-Me_ind)2_EC_ls | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1896.59486275; Eh | ||||
18-May-2021 | /ECLIPSED Cr(4,7-Me_ind)2_EC_ls | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1896.60300885; Eh | ||||
18-May-2021 | /ECLIPSED Cr(2,4,5,6,7-Me_ind)2_EC_ls | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -2132.61983015; Eh | ||||
18-May-2021 | /ECLIPSED Cr(1,2,3,4,5,6,7-Me_ind)2_EC_ls | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -2289.95611508; 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 |
Results 351-360 of 8249 (Search time: 0.005 seconds).
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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
- 292 Homogeneous catalysis
- 273 Circular dichroism
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- 8249 Gaussian