Browsing by Author Puiggalí I Jou, Jordi
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 31-Mar-2025 | /P2W15Mo3_X P2W15Mo3_X_2Mo-O(H)-Mo_3Mo-O(H)-Wbelt_trip_10e | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -6578.17132745; Eh | |||
![]() | 31-Mar-2025 | /P2W15Mo3_X P2W15Mo3_X_2Mo-O(H)-Wbelt_3Wcap-O(H)-Wbelt_quin_10e | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -6578.17738411; Eh | |||
![]() | 31-Mar-2025 | /P2W15Mo3_X P2W15Mo3_X_2Mo-O(H)-Wbelt_3Wcap-O(H)-Wbelt_sing_10e | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -6578.17511818; Eh | |||
![]() | 31-Mar-2025 | /P2W15Mo3_X P2W15Mo3_X_2Mo-O(H)-Wbelt_3Wcap-O(H)-Wbelt_trip_10e | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -6578.17046091; Eh | |||
![]() | 31-Mar-2025 | /P2W15Mo3_X P2W15Mo3_X_3Mo-O(H)-Wbelt_2Wbelt-O(H)-Wbelt_2_sing_10e | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -6578.16348720; Eh | |||
![]() | 31-Mar-2025 | /P2W15Mo3_X P2W15Mo3_X_3Mo-O(H)-Wbelt_2Wbelt-O(H)-Wbelt_3_sing_10e | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -6578.14621178; Eh | |||
![]() | 31-Mar-2025 | /P2W15Mo3_X P2W15Mo3_X_3Mo-O(H)-Wbelt_2Wbelt-O(H)-Wbelt_sing_10e | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -6578.16579366; Eh | |||
![]() | 31-Mar-2025 | /P2W15Mo3_X P2W15Mo3_X_3Mo-O(H)-Wbelt_2Wcap-O(H)-Wbelt_sing_10e | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -6578.18854174; Eh | |||
![]() | 31-Mar-2025 | /P2W15Mo3_X P2W15Mo3_X_3Mo-O(H)-Wbelt_2Wcap-O(H)-Wbelt_trip_10e | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -6578.18685832; Eh | |||
![]() | 31-Mar-2025 | /P2W15Mo3_X P2W15Mo3_X_4Mo-O(H)-Wbelt_Wcape-O(H)-WbeltH4cbH_P2W15Mo3_sing | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -6578.17375744; Eh | |||
![]() | 31-Mar-2025 | /P2W15Mo3_X P2W15Mo3_X_Mo-O(H)-Mo_3Mo-O(H)-Wbelt_Wcap-O(H)-Wbelt_quin_10e | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -6578.17295528; Eh | |||
![]() | 31-Mar-2025 | /P2W15Mo3_X P2W15Mo3_X_Mo-O(H)-Mo_3Mo-O(H)-Wbelt_Wcap-O(H)-Wbelt_sing_10e | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -6578.17738411; Eh | |||
![]() | 31-Mar-2025 | /P2W15Mo3_X P2W15Mo3_X_Mo-O(H)-Mo_3Mo-O(H)-Wbelt_Wcap-O(H)-Wbelt_trip_10e | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -6578.18187037; Eh | |||
![]() | 31-Mar-2025 | /P2W15Mo3_XII Mo0H_quin | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -6579.32372828; Eh | |||
![]() | 31-Mar-2025 | /P2W15Mo3_XII Mo0H_sept | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -6579.30762591; Eh | |||
![]() | 31-Mar-2025 | /P2W15Mo3_XII Mo0H_sing | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -6579.33101178; Eh | |||
![]() | 31-Mar-2025 | /P2W15Mo3_XII Mo0H_trip | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -6579.37564683; Eh | |||
![]() | 31-Mar-2025 | /P2W15Mo3_XII Mo1H_2_quin | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -6579.33718669; Eh | |||
![]() | 31-Mar-2025 | /P2W15Mo3_XII Mo1H_2_sept | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -6579.31281272; Eh | |||
![]() | 31-Mar-2025 | /P2W15Mo3_XII Mo1H_2_sing | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -6579.34068339; Eh |