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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Sep-2021 | SCO_OLYP_S6_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOLYP | DEF2TZVP | -3113.83207356; Eh | ||||
27-Sep-2021 | SCO_OLYP_S5_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOLYP | DEF2TZVP | -2708.74819893; Eh | ||||
27-Sep-2021 | SCO_OLYP_S4_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOLYP | DEF2TZVP | -2718.80805812; Eh | ||||
27-Sep-2021 | SCO_OLYP_S5_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UOLYP | DEF2TZVP | -2708.74404772; Eh | ||||
27-Sep-2021 | SCO_OLYP_S4_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOLYP | DEF2TZVP | -2718.81414324; Eh | ||||
27-Sep-2021 | SCO_OLYP_S12_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOLYP | DEF2TZVP | -4077.54382941; Eh | ||||
27-Sep-2021 | SCO_OLYP_S12_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOLYP | DEF2TZVP | -4077.54438662; Eh | ||||
27-Sep-2021 | SCO_OLYP_S14_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOLYP | DEF2TZVP | -3460.85583680; Eh | ||||
27-Sep-2021 | SCO_OLYP_S14_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOLYP | DEF2TZVP | -3460.85865994; Eh | ||||
27-Sep-2021 | SCO_OLYP_S15_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOLYP | DEF2TZVP | -2902.17051540; Eh |
Results 371-380 of 417 (Search time: 0.002 seconds).
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Subject
- 240 Spin crossover
- 177 Amides
- 117 Cooperative effects
- 117 Metalation
- 117 Reaction mechanisms
- 117 Sodium
- 60 Homogeneous catalysis
- 60 Hydrogenation