1. Barcelona Supercomputing Center

Browsing by Title

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 192888 to 192907 of 317914 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jul-20232-B10I9Ar_(-)Kawa, SebastianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2QZVPP-3456.99914430; Eh
thumbnail.jpeg13-Jul-20232-B10I9He_(-)Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2QZVPP-2932.34181116; Eh
thumbnail.jpeg13-Jul-20232-B10I9Kr_(-)Kawa, SebastianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2QZVPP-5683.28184154; Eh
thumbnail.jpeg13-Jul-20232-B10I9N2_(-)Kawa, SebastianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2QZVPP-3039.05656139; Eh
thumbnail.jpeg13-Jul-20232-B10I9Ne_(-)Kawa, SebastianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2QZVPP-3058.40774291; Eh
thumbnail.jpeg13-Jul-20232-B10I9Xe_(-)Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2QZVPP-3258.91440710; Eh
thumbnail.jpeg7-Mar-20232-ethylquinoline_H2O_0_ACN_0_a_EhighHaack, AlexanderOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-477.98368951; Eh
thumbnail.jpeg7-Mar-20232-ethylquinoline_H2O_0_ACN_0_a_OptFreqHaack, AlexanderOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-481.29946087; Eh
thumbnail.jpeg7-Mar-20232-ethylquinoline_H2O_0_ACN_1_a_EhighHaack, AlexanderOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-609.98690264; Eh
thumbnail.jpeg7-Mar-20232-ethylquinoline_H2O_0_ACN_1_a_OptFreqHaack, AlexanderOrca; 5.0.2; RELEASEGeometry optimization-def2-TZVPP-614.17883932; Eh
thumbnail.jpeg7-Mar-20232-ethylquinoline_H2O_0_ACN_2_b_EhighHaack, AlexanderOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-741.97648941; Eh
thumbnail.jpeg7-Mar-20232-ethylquinoline_H2O_0_ACN_2_b_OptFreqHaack, AlexanderOrca; 5.0.2; RELEASEGeometry optimization-def2-TZVPP-747.00409210; Eh
thumbnail.jpeg7-Mar-20232-ethylquinoline_H2O_0_IPA_0_a_EhighHaack, AlexanderOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-477.98368951; Eh
thumbnail.jpeg7-Mar-20232-ethylquinoline_H2O_0_IPA_0_a_OptFreqHaack, AlexanderOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-481.29946087; Eh
thumbnail.jpeg7-Mar-20232-ethylquinoline_H2O_0_IPA_1_e_EhighHaack, AlexanderOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-671.20635599; Eh
thumbnail.jpeg7-Mar-20232-ethylquinoline_H2O_0_IPA_1_e_OptFreqHaack, AlexanderOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-675.83585508; Eh
thumbnail.jpeg7-Mar-20232-ethylquinoline_H2O_0_IPA_2_a_EhighHaack, AlexanderOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-864.41748493; Eh
thumbnail.jpeg7-Mar-20232-ethylquinoline_H2O_0_IPA_2_a_OptFreqHaack, AlexanderOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-870.36311957; Eh
thumbnail.jpeg7-Mar-20232-ethylquinoline_H2O_1_ACN_0_a_EhighHaack, AlexanderOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-554.06474137; Eh
thumbnail.jpeg7-Mar-20232-ethylquinoline_H2O_1_ACN_0_a_OptFreqHaack, AlexanderOrca; 5.0.2; RELEASEGeometry optimization-def2-TZVPP-557.79810088; Eh
Showing results 192888 to 192907 of 317914 < previous   next >