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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-12-ts-rxt-t1/9a-cbujohnphos-12-ts-rxt-t1-opt 9a-cbujohnphos-12-ts-rxt-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1955.71931766; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-10-ts-c3-c4/9a-cbujohnphos-10-ts-c3-c4-opt 9a-cbujohnphos-10-ts-c3-c4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1779.98123727; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-14-ts-t1-t2/9a-cbujohnphos-14-ts-t1-t2-opt 9a-cbujohnphos-14-ts-t1-t2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1955.72426935; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-11-c4/9a-cbujohnphos-11-c4-opt 9a-cbujohnphos-11-c4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1780.00309949; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-13-t1/9a-cbujohnphos-13-t1-opt 9a-cbujohnphos-13-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1955.74049760; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-12-ts-rxt-t1/9a-cbujohnphos-12-ts-rxt-t1-orcasp 9a-cbujohnphos-12-ts-rxt-t1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1953.62376261; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-10-ts-c3-c4/9a-cbujohnphos-10-ts-c3-c4-orcasp 9a-cbujohnphos-10-ts-c3-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1777.94225501; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-11-c4/9a-cbujohnphos-11-c4-orcasp 9a-cbujohnphos-11-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1777.96483426; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-13-t1/9a-cbujohnphos-13-t1-orcasp 9a-cbujohnphos-13-t1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1953.63353222; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-07-ts-c2-c3/9a-cbujohnphos-07-ts-c2-c3-opt 9a-cbujohnphos-07-ts-c2-c3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2032.08584019; Eh
Results 3201-3210 of 5842 (Search time: 0.006 seconds).
Discover
Author
5670
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
20
Andrew, Wang
Method
2835
RPBEPBE
59
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF