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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 13-Feb-2023 | /neutral_SPh 41_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.85130331; Eh | |||
![]() | 13-Feb-2023 | /neutral_SPh 41_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.85108470; Eh | |||
![]() | 13-Feb-2023 | /anion_H 11_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.725901972; Eh | |||
![]() | 13-Feb-2023 | /anion_H 14_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.749053812; Eh | |||
![]() | 13-Feb-2023 | /anion_H 15_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.737453356; Eh | |||
![]() | 13-Feb-2023 | /anion_H 18(23)_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.745633620; Eh | |||
![]() | 13-Feb-2023 | /anion_H 21_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.736090134; Eh | |||
![]() | 13-Feb-2023 | /anion_H 22(25)_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.749940389; Eh | |||
![]() | 13-Feb-2023 | /anion_H 24(26)_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.743855131; Eh | |||
![]() | 13-Feb-2023 | /anion_H 27_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.752569035; Eh |
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Subject
- 270 C-H activation
- 175 Rhodium
- 170 barbaralone
- 170 polycyclic
- 170 rearrangement
- 170 shapeshift
- 138 C-C activation
- 112 Cycloaddition
- 83 Carbenes
- 79 Lactones
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