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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Oct-2025 | /self_act_st_cycpr/self_act_st_cycpr_sp int2o | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -3606.95062437; Eh | |||
 | 29-Oct-2025 | /self_act_st_cycpr/self_act_st_cycpr_sp int2n | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -3606.95801998; Eh | |||
 | 29-Oct-2025 | /self_act_st_cycpr/self_act_st_cycpr_sp tri_MECP_s8_cyclopropanone | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -3606.93741767; Eh | |||
 | 29-Oct-2025 | /self_act_st_cycpr/self_act_st_cycpr_sp 3ts1o | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UwB97XD | 6-31G(D,P) GEN | -3606.90096380; Eh | |||
 | 29-Oct-2025 | /self_act_st_cycpr/self_act_st_cycpr_sp 1ts1o | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GEN | -3606.90681446; Eh | |||
 | 29-Oct-2025 | /self_act_st_cycpr/self_act_st_cycpr_sp 1ts1n | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GEN | -3606.91724509; Eh | |||
 | 29-Oct-2025 | /self_act_st_cycpr/self_act_st_cycpr_sp 4_n | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -1218.00227936; Eh | |||
 | 29-Oct-2025 | /self_act_st_cycpr/self_act_st_cycpr_sp 1int1n | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -3606.96008761; Eh | |||
 | 29-Oct-2025 | /self_act_st_cycpr/self_act_st_cycpr_sp 1int1o | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -3606.94918634; Eh | |||
 | 29-Oct-2025 | /self_act_st_cycpr/self_act_st_cycpr_sp 3int1 | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) GEN | -3606.91665559; Eh |
Results 2471-2480 of 2578 (Search time: 0.001 seconds).
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Subject
- 218 Polyoxometalates
- 116 Adsorption
- 91 Fullerenes
- 77 Boron
- 77 Vanadium
- 68 Protonation
- 68 Vanadates
- 61 Bioinorganic chemistry
- 61 Biological activity
- 58 Epoxidation
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Date issued
- 3 2016
Calculation type