Browsing by Author Puiggalí I Jou, Jordi

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required31-Mar-2025/P2W15Mo3_X P2W15Mo3_X_2Mo-O(H)-Mo_3Mo-O(H)-Wbelt_trip_10ePuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-6578.17132745; Eh
Login required31-Mar-2025/P2W15Mo3_X P2W15Mo3_X_2Mo-O(H)-Wbelt_3Wcap-O(H)-Wbelt_quin_10ePuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-6578.17738411; Eh
Login required31-Mar-2025/P2W15Mo3_X P2W15Mo3_X_2Mo-O(H)-Wbelt_3Wcap-O(H)-Wbelt_sing_10ePuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-6578.17511818; Eh
Login required31-Mar-2025/P2W15Mo3_X P2W15Mo3_X_2Mo-O(H)-Wbelt_3Wcap-O(H)-Wbelt_trip_10ePuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-6578.17046091; Eh
Login required31-Mar-2025/P2W15Mo3_X P2W15Mo3_X_3Mo-O(H)-Wbelt_2Wbelt-O(H)-Wbelt_2_sing_10ePuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-6578.16348720; Eh
Login required31-Mar-2025/P2W15Mo3_X P2W15Mo3_X_3Mo-O(H)-Wbelt_2Wbelt-O(H)-Wbelt_3_sing_10ePuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-6578.14621178; Eh
Login required31-Mar-2025/P2W15Mo3_X P2W15Mo3_X_3Mo-O(H)-Wbelt_2Wbelt-O(H)-Wbelt_sing_10ePuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-6578.16579366; Eh
Login required31-Mar-2025/P2W15Mo3_X P2W15Mo3_X_3Mo-O(H)-Wbelt_2Wcap-O(H)-Wbelt_sing_10ePuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-6578.18854174; Eh
Login required31-Mar-2025/P2W15Mo3_X P2W15Mo3_X_3Mo-O(H)-Wbelt_2Wcap-O(H)-Wbelt_trip_10ePuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-6578.18685832; Eh
Login required31-Mar-2025/P2W15Mo3_X P2W15Mo3_X_4Mo-O(H)-Wbelt_Wcape-O(H)-WbeltH4cbH_P2W15Mo3_singPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-6578.17375744; Eh
Login required31-Mar-2025/P2W15Mo3_X P2W15Mo3_X_Mo-O(H)-Mo_3Mo-O(H)-Wbelt_Wcap-O(H)-Wbelt_quin_10ePuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-6578.17295528; Eh
Login required31-Mar-2025/P2W15Mo3_X P2W15Mo3_X_Mo-O(H)-Mo_3Mo-O(H)-Wbelt_Wcap-O(H)-Wbelt_sing_10ePuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-6578.17738411; Eh
Login required31-Mar-2025/P2W15Mo3_X P2W15Mo3_X_Mo-O(H)-Mo_3Mo-O(H)-Wbelt_Wcap-O(H)-Wbelt_trip_10ePuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-6578.18187037; Eh
Login required31-Mar-2025/P2W15Mo3_XII Mo0H_quinPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-6579.32372828; Eh
Login required31-Mar-2025/P2W15Mo3_XII Mo0H_septPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-6579.30762591; Eh
Login required31-Mar-2025/P2W15Mo3_XII Mo0H_singPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-6579.33101178; Eh
Login required31-Mar-2025/P2W15Mo3_XII Mo0H_tripPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-6579.37564683; Eh
Login required31-Mar-2025/P2W15Mo3_XII Mo1H_2_quinPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-6579.33718669; Eh
Login required31-Mar-2025/P2W15Mo3_XII Mo1H_2_septPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-6579.31281272; Eh
Login required31-Mar-2025/P2W15Mo3_XII Mo1H_2_singPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-6579.34068339; Eh