1. Barcelona Supercomputing Center

Browsing by Subject Electrophilic anions

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 1 to 20 of 46  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required13-Dec-20231-2-3S_5CN_10X_B12I7SCN_1-_RKawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2TZVPP-2874.61098713; Eh
Login required13-Dec-20231-2S_3CN_B12I9SCN_1-_RKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2TZVPP-3470.37086678; Eh
Login required13-Dec-20231-2S_3CN_B12I9SCN_2-Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2TZVPP-3470.43691453; Eh
Login required13-Dec-20231S_2CN-B12I10SCN_1-Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3768.24509713; Eh
Login required13-Dec-20231S_2CN-B12I10SCN_2-_RKawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2TZVPP-3768.32223823; Eh
Login required13-Dec-2023B12I10_1-_RKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2TZVPP-3277.02117545; Eh
Login required13-Dec-2023B12I10_2-Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3277.06894090; Eh
Login required13-Dec-2023B12I10SCN+IKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization TSRB3LYPDEF2TZVPP-4066.05809474; Eh
Login required13-Dec-2023B12I10SCN-1_2-SCNKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3768.24016693; Eh
Login required13-Dec-2023B12I10SCN-1NCS-2XKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3768.24052159; Eh
Login required13-Dec-2023B12I10SCN-1SCN-2X_e2Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3768.21173343; Eh
Login required13-Dec-2023B12I10SCN_1S-e3_2CNKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3768.24509713; Eh
Login required13-Dec-2023B12I10SCN_1S-e3_2NCKawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2TZVPP-3768.23260862; Eh
Login required13-Dec-2023B12I10SCN_N2_1-Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2TZVPP-3877.84489597; Eh
Login required13-Dec-2023B12I11-C2H7N_+000Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3710.28251963; Eh
Login required13-Dec-2023B12I11-C2H7N_+142Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3710.22303608; Eh
Login required13-Dec-2023B12I11-C2H7N_+177Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3710.20445031; Eh
Login required13-Dec-2023B12I11-C2H7N_+248Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3710.17325638; Eh
Login required13-Dec-2023B12I11-C2H7N_TS_+0_+177Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization TSRB3LYPDEF2TZVPP-3710.19885264; Eh
Login required13-Dec-2023B12I11-C2H7N_TS_+142_+248Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization TSRB3LYPDEF2TZVPP-3710.16963158; Eh
Showing results 1 to 20 of 46  next >