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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3r-xphos/3r-xphos-12-ts-rxt-t1/3r-xphos-12-ts-rxt-t1-opt 3r-xphos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.83602764; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-18-t3-boh3/3o-davephos-18-t3-boh3-opt 3o-davephos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.77978787; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn11-c4/3e-pcy3-6cn11-c4-opt 3e_pcy3_6cn11_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1802.06449900; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn19-t3/3e-pcy3-6cn19-t3-opt 3e_pcy3_6cn19_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1802.05629854; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-naph/base-reactants-naph-opt base-reactants-naph-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -385.139916343; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-96-hc4/3h-ptbu3-96-hc4-opt 3h-ptbu3-96-hc4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1710.68484062; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-oboh2/base-reactants-oboh2-orcasp base-reactants-oboh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -251.37446703; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee17-et2-h2o/3e-pcy3-6omee17-et2-h2o-opt 3e_pcy3_6omee17_et2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2310.54168533; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-02-ts-rxt-c1/9g-pet3-02-ts-rxt-c1-opt 9g-pet3-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1418.47620599; 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 |
Results 4151-4160 of 5927 (Search time: 0.007 seconds).