Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 6-Aug-2024 | /3e-cymephos/3e-cymephos-11-c4 3e-cymephos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1976.23987326; Eh | |||
![]() | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-33-ts-int6c-re/unlig-pdoh2-33-ts-int6c-re-opt unlig-pdoh2-33-ts-int6c-re-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.09058334; Eh | |||
![]() | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-30-ts-int7t-int8t/unlig-pdoh2-30-ts-int7t-int8t-opt unlig-pdoh2-30-ts-int7t-int8t-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.29814302; Eh | |||
![]() | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-32-rmurxt/unlig-pdoh2-32-rmurxt-opt unlig-pdoh2-32-rmurxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1680.41408600; Eh | |||
![]() | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-29-int7t/unlig-pdoh2-29-int7t-opt unlig-pdoh2-29-int7t-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.31221427; Eh | |||
![]() | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-31-int8t/unlig-pdoh2-31-int8t-opt unlig-pdoh2-31-int8t-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.35058682; Eh | |||
![]() | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-24-ts-int5t-int6t/unlig-pdoh2-24-ts-int5t-int6t-opt unlig-pdoh2-24-ts-int5t-int6t-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.04671749; Eh | |||
![]() | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-27-ts-int6t-int7t/unlig-pdoh2-27-ts-int6t-int7t-opt unlig-pdoh2-27-ts-int6t-int7t-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.35565321; Eh | |||
![]() | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-26-int6t-h2o/unlig-pdoh2-26-int6t-h2o-opt unlig-pdoh2-26-int6t-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.36063575; Eh | |||
![]() | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-28-int7t-boh3/unlig-pdoh2-28-int7t-boh3-opt unlig-pdoh2-28-int7t-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.37477534; Eh |
Results 1231-1240 of 2532 (Search time: 0.002 seconds).