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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Jun-2024 | alizarin-tddft | Nieto Faza, Olalla | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP; TD-FC | DEF2TZVPP | -839.1795482; Eh | |||
 | 15-Jun-2024 | azo-yellow-dye-tddft | Nieto Faza, Olalla | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | DEF2TZVPP | - | |||
 | 15-Jun-2024 | h2o_wfx | Nieto Faza, Olalla | Gaussian; 09; EM64L-G09RevB.01 | Geometry optimization Minimum | RM06 | DEF2SVP GEN | -76.3302337; Eh | |||
 | 15-Jun-2024 | asf5_wfx | Nieto Faza, Olalla | Gaussian; 09; EM64L-G09RevB.01 | Geometry optimization Minimum | RM06 | DEF2SVP GEN | -2734.2533454; Eh | |||
 | 15-Jun-2024 | brf3_wfx | Nieto Faza, Olalla | Gaussian; 09; EM64L-G09RevB.01 | Geometry optimization Minimum | RM06 | DEF2SVP GEN | -3953.7677736; Eh | |||
 | 15-Jun-2024 | brf5_wfx | Nieto Faza, Olalla | Gaussian; 09; EM64L-G09RevB.01 | Geometry optimization Minimum | RM06 | DEF2SVP GEN | -3072.1183126; Eh | |||
 | 15-Jun-2024 | beh2_wfx | Nieto Faza, Olalla | Gaussian; 09; EM64L-G09RevB.01 | Geometry optimization Minimum | RM06 | DEF2SVP GEN | -15.9036905; Eh | |||
 | 15-Jun-2024 | ch4_wfx | Nieto Faza, Olalla | Gaussian; 09; EM64L-G09RevB.01 | Geometry optimization Minimum | RM06 | DEF2SVP GEN | -40.4434711; Eh | |||
 | 15-Jun-2024 | bf3_wfx | Nieto Faza, Olalla | Gaussian; 09; EM64L-G09RevB.01 | Geometry optimization Minimum | RM06 | DEF2SVP GEN | -324.2164737; Eh | |||
 | 15-Jun-2024 | co2_wfx | Nieto Faza, Olalla | Gaussian; 09; EM64L-G09RevB.01 | Geometry optimization Minimum | RM06 | DEF2SVP GEN | -188.3634869; Eh |
Results 320121-320130 of 320216 (Search time: 0.279 seconds).
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Subject
- 2576 Reactivity
- 2492 Atomic property
- 2492 Benchmark
- 2492 Dipole
- 2492 Electronic Population
- 2492 QTAIM
- 2492 Quadrupole
- 2314 Mass spectrometry
- 2118 Peptides
- 2113 Conformation analysis
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Date issued
- 1 2020