Showing results 5021 to 5040 of 5064
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-12-ts-int2-int5c/unlig-pdoh2-12-ts-int2-int5c-opt unlig-pdoh2-12-ts-int2-int5c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.06442798; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-12-ts-int2-int5c/unlig-pdoh2-12-ts-int2-int5c-orcasp unlig-pdoh2-12-ts-int2-int5c-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.43878070; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-13-int5c/unlig-pdoh2-13-int5c-opt unlig-pdoh2-13-int5c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.08779543; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-13-int5c/unlig-pdoh2-13-int5c-orcasp unlig-pdoh2-13-int5c-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.45159894; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-14-ts-int5c-int6c/unlig-pdoh2-14-ts-int5c-int6c-opt unlig-pdoh2-14-ts-int5c-int6c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.06970900; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-14-ts-int5c-int6c/unlig-pdoh2-14-ts-int5c-int6c-orcasp unlig-pdoh2-14-ts-int5c-int6c-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.43653563; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-15-int6c/unlig-pdoh2-15-int6c-opt unlig-pdoh2-15-int6c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.10683600; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-15-int6c/unlig-pdoh2-15-int6c-orcasp unlig-pdoh2-15-int6c-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.48216371; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-16-int6c-h2o/unlig-pdoh2-16-int6c-h2o-opt unlig-pdoh2-16-int6c-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.41515836; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-16-int6c-h2o/unlig-pdoh2-16-int6c-h2o-orcasp unlig-pdoh2-16-int6c-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.73944146; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-17-ts-int6c-int7c/unlig-pdoh2-17-ts-int6c-int7c-opt unlig-pdoh2-17-ts-int6c-int7c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.39621132; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-17-ts-int6c-int7c/unlig-pdoh2-17-ts-int6c-int7c-orcasp unlig-pdoh2-17-ts-int6c-int7c-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.71073644; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-18-int7c-boh3/unlig-pdoh2-18-int7c-boh3-opt unlig-pdoh2-18-int7c-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.41593099; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-18-int7c-boh3/unlig-pdoh2-18-int7c-boh3-orcasp unlig-pdoh2-18-int7c-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.73551540; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-19-int7c/unlig-pdoh2-19-int7c-opt unlig-pdoh2-19-int7c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.35923748; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-19-int7c/unlig-pdoh2-19-int7c-orcasp unlig-pdoh2-19-int7c-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.80926136; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-20-ts-int7c-int8c/unlig-pdoh2-20-ts-int7c-int8c-opt unlig-pdoh2-20-ts-int7c-int8c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.31140961; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-20-ts-int7c-int8c/unlig-pdoh2-20-ts-int7c-int8c-orcasp unlig-pdoh2-20-ts-int7c-int8c-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.75317164; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-21-int8c/unlig-pdoh2-21-int8c-opt unlig-pdoh2-21-int8c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.32595244; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-21-int8c/unlig-pdoh2-21-int8c-orcasp unlig-pdoh2-21-int8c-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.77404435; Eh | | | |
