1. Barcelona Supercomputing Center

Browsing by Subject Amides

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 478  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required3-May-202310a_MeCN_hessMulks, FlorianOrca; 5.0.3; RELEASESingle point MinimumDFT--397.50320990; Eh
Login required3-May-202310a_MeCN_spMulks, FlorianOrca; 5.0.3; RELEASESingle pointDLPNO-CCSD(T)aug-cc-pVTZ; aug-cc-pVTZ/C-395.98484455; Eh
Login required3-May-202311b_MeCN_hessMulks, FlorianOrca; 5.0.3; RELEASESingle point MinimumDFT--855.45980577; Eh
Login required3-May-202311b_MeCN_spMulks, FlorianOrca; 5.0.3; RELEASESingle pointDLPNO-CCSD(T)aug-cc-pVTZ; aug-cc-pVTZ/C-852.32054303; Eh
Login required3-May-202312_MeCN_hessMulks, FlorianOrca; 5.0.3; RELEASESingle point MinimumDFT--1313.39756999; Eh
Login required3-May-202312_MeCN_spMulks, FlorianOrca; 5.0.3; RELEASESingle pointDLPNO-CCSD(T)aug-cc-pVTZ; aug-cc-pVTZ/C-1308.63433420; Eh
Login required3-May-202313a_MeCN_hessMulks, FlorianOrca; 5.0.3; RELEASESingle point MinimumDFT--558.21838952; Eh
Login required3-May-202313a_MeCN_spMulks, FlorianOrca; 5.0.3; RELEASESingle pointDLPNO-CCSD(T)aug-cc-pVTZ; aug-cc-pVTZ/C-556.41143561; Eh
Login required3-May-202313b_MeCN_hessMulks, FlorianOrca; 5.0.3; RELEASESingle point MinimumDFT--839.85186942; Eh
Login required3-May-202313b_MeCN_spMulks, FlorianOrca; 5.0.3; RELEASESingle pointDLPNO-CCSD(T)aug-cc-pVTZ; aug-cc-pVTZ/C-836.71574496; Eh
Login required3-May-20231_gas_hessMulks, FlorianOrca; 5.0.3; RELEASESingle point MinimumDFT--1266.26398030; Eh
Login required3-May-20231_gas_phase_hessMulks, FlorianOrca; 5.0.3; RELEASESingle point MinimumDFT--1266.26398030; Eh
Login required3-May-20231_gas_phase_spMulks, FlorianOrca; 5.0.3; RELEASESingle pointDLPNO-CCSD(T)aug-cc-pVTZ; aug-cc-pVTZ/C-1263.56981978; Eh
Login required3-May-20231_gas_spMulks, FlorianOrca; 5.0.3; RELEASESingle pointDLPNO-CCSD(T)aug-cc-pVTZ; aug-cc-pVTZ/C-1263.56981978; Eh
Login required3-May-20231_hessMulks, FlorianOrca; 5.0.3; RELEASESingle point MinimumDFT--1266.33639039; Eh
Login required3-May-20231_spMulks, FlorianOrca; 5.0.3; RELEASESingle pointDLPNO-CCSD(T)aug-cc-pVTZ; aug-cc-pVTZ/C-1263.64759224; Eh
Login required3-May-20233_gas_hessMulks, FlorianOrca; 5.0.3; RELEASESingle point MinimumDFT--687.72341943; Eh
Login required3-May-20233_gas_spMulks, FlorianOrca; 5.0.3; RELEASESingle pointDLPNO-CCSD(T)aug-cc-pVTZ; aug-cc-pVTZ/C-685.00243153; Eh
Login required3-May-20233_hessMulks, FlorianOrca; 5.0.3; RELEASESingle point MinimumDFT--687.95544251; Eh
Login required3-May-20233_spMulks, FlorianOrca; 5.0.3; RELEASESingle pointDLPNO-CCSD(T)aug-cc-pVTZ; aug-cc-pVTZ/C-685.23530140; Eh
Showing results 1 to 20 of 478  next >